Toluene

  • GreenMolBD CID : 17
  • Molecular Formula : C7H8
  • Molecular Weight : 92.141
  • Exact Molecular Mass : 92.0626
  • IUPAC Name : toluene
  • InChI : InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
  • InChI Key : YXFVVABEGXRONW-UHFFFAOYSA-N
  • Canonical SMILES : CC1=CC=CC=C1
  • Isomeric SMILES : Cc1ccccc1
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.

1.2. Taxonomy Tree

1.3. Alternative Parent

Aromatic hydrocarbons; Unsaturated hydrocarbons;

1.4. Molecular Framework

Aromatic homomonocyclic compounds

1.5. Substituents

Toluene; Aromatic hydrocarbon; Unsaturated hydrocarbon; Hydrocarbon; Aromatic homomonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
1.99502 0 0 0 7 0 6 6 3.1179 153.299 116.354 0.601054

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
13.428193 0.26 -4.521 -9.38968 0.34864 4.869

4. Compound Reactivity

DLP nRFG nLMR
10 0 1

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Non-Toxic 2.62859 11454.1 0.162043 Mild Strong Mild Non-Degradable 0.0336874 4.44968

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
toluene
methylbenzene
toluol
Phenylmethane
108-88-3
Benzene, methyl-
methylbenzol
methacide
Toluen
antisal 1a
tolu-sol
monomethyl benzene
Methane, phenyl-
Tolueen
Toluolo
phenyl methane
methyl-Benzene
Tolueen [Dutch]
Toluen [Czech]
Tolueno [Spanish]
Toluolo [Italian]
RCRA waste number U220
NCI-C07272
Caswell No. 859
para-toluene
p-toluene
1-Methylbenzene
Benzene, methyl
CP 25
UNII-3FPU23BG52
NSC 406333
UN 1294
PHME
CCRIS 2366
HSDB 131
EINECS 203-625-9
UN1294
RCRA waste no. U220
EPA Pesticide Chemical Code 080601
paratoluene
CHEMBL9113
AI3-02261
3FPU23BG52
CHEBI:17578
Toluene, Spectrophotometric Grade
YXFVVABEGXRONW-UHFFFAOYSA-N
Toluene, anhydrous
MFCD00008512
NCGC00090939-02
Otoline
DSSTox_CID_1360
Toluene, analytical standard
DSSTox_RID_76107
DSSTox_GSID_21360
Tolueno
Toluene, ACS reagent, >=99.5%
CAS-108-88-3
Anisen
Cresyl
Dracyl
phenyl-methane
2-methylbenzene
4-methylbenzene
toluene-
MePh
Titration Solvent
2-methyl benzene
4-methyl-benzene
Benzylidyne radical
Toluene ACS Grade
Toluene HPLC grade
Methylbenzene, 9CI
Toluene (Technical)
Toluene, for HPLC
ACMC-20egwh
PhCH3
Toluene, ACS reagent
Toluene, HPLC Grade
toluene (methylbenzene)
4i7k
PHENYL, METHYL-
Toluene, 99.5%
AC1L1ATE
TOLUENE- D8
OTOLINE (9CI)
Toluene, 99% 1L
D0T0HH
Toluene Reagent Grade ACS
EC 203-625-9
AC1L4W1C
Residual Solvent - Toluene
Toluene, Environmental Grade
Toluene, Semiconductor Grade
Toluene, LR, >=99%
C6H5CH3
WLN: 1R
BIDD:ER0288
Toluene, anhydrous, 99.8%
Toluene, ASTM, 99.5%
Toluene, p.a., 99.5%
GTPL5481
Toluene, AR, >=99.5%
Toluene, for HPLC, 99.9%
Toluene, LR, rectified, 99%
Toluene GC, for residue analysis
Toluene, HPLC grade, 99.8%
LS-26
LTBB002867
Toluene 10 microg/mL in Methanol
Toluene, LR, sulfur free, 99%
ZINC967534
Toluene, AR, rectified, 99.5%
Toluene, technical grade, 95.0%
Toluene, for HPLC, >=99.8%
Toluene, for HPLC, >=99.9%
Toluene, PRA grade, >=99.8%
Toluene 100 microg/mL in Methanol
Tox21_111042
Tox21_201224
ANW-44012
BDBM50008558
NSC406333
Poly(1,4-phenylenemethylene)(9CI)
Toluene, purification grade, 99.8%
AKOS015840411
ZINC100116646
DB11558
MCULE-4817136027
NSC-406333
RL00380
RTR-002003
Toluene [UN1294] [Flammable liquid]
Toluene, puriss., >=99.5% (GC)
Toluene, SAJ first grade, >=99.0%
NCGC00090939-01
NCGC00090939-03
NCGC00258776-01
Toluene [UN1294] [Flammable liquid]
Toluene, JIS special grade, >=99.5%
Toluene, Laboratory Reagent, >=99.3%
50643-04-4
AN-42912
KB-54750
OR034283
OR079732
OR199992
OR242367
OR252118
OR256430
OR274999
OR328992
SC-19104
Toluene disproportionation catalyst ZA-90
Toluene, for HPLC, >=99.7% (GC)
Toluene, UV HPLC spectroscopic, 99.5%
ZB015462
Toluene, anhydrous, ZerO2(TM), 99.8%
TR-002003
941-EP0930075A1
941-EP2269975A2
941-EP2269977A2
941-EP2269978A2
941-EP2269979A1
941-EP2269985A2
941-EP2269986A1
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941-EP2270000A1
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941-EP2270010A1
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941-EP2270014A1
941-EP2270101A1
941-EP2270113A1
941-EP2270114A1
941-EP2270505A1
941-EP2272509A1
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941-EP2272517A1
941-EP2272537A2
941-EP2272813A2
941-EP2272817A1
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941-EP2284169A1
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941-EP2286811A1
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941-EP2298739A1
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FT-0626841
FT-0654077
S0638
Toluene, suitable for determination of dioxins
4489-EP2272846A1
C01455
Toluene, suitable for scintillation, >=99.7%
28403-EP2269977A2
28403-EP2311830A1
28403-EP2314581A1
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56745-EP2305031A1
56745-EP2305033A1
56745-EP2305034A1
56745-EP2305035A1
56745-EP2308866A1
56745-EP2308878A2
56745-EP2371806A1
56745-EP2371807A1
56745-EP2371823A1
56745-EP2374791A1
56745-EP2380874A2
Toluene liquid density, NIST(R) SRM(R) 211d
Toluene, for residue analysis, >=99.8% (GC)
133890-EP2275410A1
133890-EP2295420A1
300204X
A801937
SR-01000944565
Toluene, ACS spectrophotometric grade, >=99.5%
I01-4407
SR-01000944565-1
Toluene, p.a., ACS reagent, reag. ISO, 99.5%
InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H
Toluene, pharmaceutical secondary standard
traceable to USP
Toluene, suitable for 5000 per JIS, for residue analysis
TOLUENE (SEE ALSO TOLUENE (TECHNICAL), NTP 11617-L)
Toluene, HPLC Plus, for HPLC, GC, and residue analysis, >=99.9%
Toluene, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.5%
Toluene, suitable for 300 per JIS, for residue analysis, >=99.8%
TOLUENE (TECHNICAL) (SEE ALSOTOLUENE (NITRATION GRADE) NTP10009-V)
Toluene, absolute, over molecular sieve (H2O <=0.005%), >=99.7% (GC)
Toluene, suitable for 1000 per JIS, for residue analysis, >=99.8%
Toluene, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.7% (GC)
1053657-77-4
1202864-97-8
Toluene, HPLC Plus, for HPLC, GC, and residue analysis, >=99.9%
Toluene, HPLC Plus, for HPLC, GC, and residue analysis, >=99.9%
Toluene, HPLC Plus, for HPLC, GC, and residue analysis, >=99.9%
Toluene, HPLC Plus, for HPLC, GC, and residue analysis, >=99.9%
Toluene, HPLC Plus, for HPLC, GC, and residue analysis, >=99.9%
Toluene, HPLC Plus, for HPLC, GC, and residue analysis, >=99.9%
Toluene, HPLC Plus, for HPLC, GC, and residue analysis, >=99.9%
Toluene, HPLC Plus, for HPLC, GC, and residue analysis, >=99.9%
Toluene, HPLC Plus, for HPLC, GC, and residue analysis, >=99.9%
p-tolyl group
MolPort-000-872-060
Toluene, HPLC Plus, for HPLC, GC, and residue analysis, >=99.9%
Certified Reference Material
Residual Solvent - Toluene, Pharmaceutical Secondary Standard
31154-50-4

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Toluene
Abelmoschus esculentus (L.) Moench Pod 3
Aquilaria malaccensis Wood 8
Cocos nucifera L. Fiber 2
Colocasia esculenta Linn. Cormel 5
Curcuma aromatica Salisb. Leaf 8
Mangifera indica Fruit Pulp; Fruit 6 , 7
Olea europea Leaf 4 , 6
Tamarindus indica Fruit 9
Viola odorata Leaf 5

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
1 Acetylcholinesterase Homo sapiens 1JLX,1R1X,1YZI,2DN1,2VRL,3D17,3D7O,3EN1,3GUK,3ONZ,3P5Q,4I7K,4N8T,4NI0,4NI1,4W53,4ZBV,5BWE,5E6E,5HWV 4900 1738151
1 Acetylcholinesterase Homo sapiens 1JLX,1R1X,1YZI,2DN1,2VRL,3D17,3D7O,3EN1,3GUK,3ONZ,3P5Q,4I7K,4N8T,4NI0,4NI1,4W53,4ZBV,5BWE,5E6E,5HWV 5.3 1738151
59 arachidonate 12-lipoxygenase, 12S type ALOX12 Homo sapiens 39.8107 1452
25 estrogen related receptor alpha ESRRA Homo sapiens 0.2125 1224849
60 intracellular N-acetyl muramidase; lysis from within e Enterobacteria phage T4 102 238119
60 intracellular N-acetyl muramidase; lysis from within e Enterobacteria phage T4 156 238124
28 lamin A/C LMNA Homo sapiens 6.3096 1487
61 Lysozyme(L99A) 1JLX,1R1X,1YZI,2DN1,2VRL,3D17,3D7O,3EN1,3GUK,3ONZ,3P5Q,4I7K,4N8T,4NI0,4NI1,4W53,5BWE,5E6E 102000 10.1021/jm0491187 15916423
62 Lysozyme(L99A/M102Q) 1JLX,1R1X,1YZI,2DN1,2VRL,3D17,3D7O,3EN1,3GUK,3ONZ,3P5Q,4I7K,4N8T,4NI0,4NI1,4W53,5BWE,5E6E 156000 10.1021/jm0491187 15916423
31 peripheral myelin protein 22 Pmp22 Rattus norvegicus 0.8087 624032
47 thyroid hormone receptor beta THRB Homo sapiens 0.0007 588547
47 thyroid hormone receptor beta THRB Homo sapiens 14.1254 588547
32 thyroid stimulating hormone receptor TSHR Homo sapiens 12.5893 926
32 thyroid stimulating hormone receptor TSHR Homo sapiens 12.5893 938

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
24849324Sigma-AldrichSource URLSource Detail155004_SIALSource Record URL
329751592Sigma-AldrichSource URLSource Detail179418_SIGALDSource Record URL
329751599Sigma-AldrichSource URLSource Detail179965_SIGALDSource Record URL
57648083Sigma-AldrichSource URLSource Detail244511_SIALSource Record URL
329752696Sigma-AldrichSource URLSource Detail24529_SIALSource Record URL
329752933Sigma-AldrichSource URLSource Detail270377_ALDRICHSource Record URL
329753465Sigma-AldrichSource URLSource Detail30-3280_SAJSource Record URL
329753466Sigma-AldrichSource URLSource Detail30-3290_SAJSource Record URL
329753467Sigma-AldrichSource URLSource Detail30-3302_SAJSource Record URL
329753468Sigma-AldrichSource URLSource Detail30-3304_SAJSource Record URL
329753469Sigma-AldrichSource URLSource Detail30-3305_SAJSource Record URL
329753470Sigma-AldrichSource URLSource Detail30-3309_SAJSource Record URL
329753471Sigma-AldrichSource URLSource Detail30-3315_SAJSource Record URL
329753472Sigma-AldrichSource URLSource Detail30-3320_SAJSource Record URL
329753986Sigma-AldrichSource URLSource Detail320552_SIGALDSource Record URL
329754114Sigma-AldrichSource URLSource Detail32249_SIGALDSource Record URL
329754191Sigma-AldrichSource URLSource Detail324094_ALDRICHSource Record URL
329755074Sigma-AldrichSource URLSource Detail34866_SIGALDSource Record URL
329756494Sigma-AldrichSource URLSource Detail443395_SIALSource Record URL
24872123Sigma-AldrichSource URLSource Detail48572_SUPELCOSource Record URL
329759976Sigma-AldrichSource URLSource Detail644463_ALDRICHSource Record URL
329760008Sigma-AldrichSource URLSource Detail648566_SIALSource Record URL
329760030Sigma-AldrichSource URLSource Detail650579_SIGALDSource Record URL
329760650Sigma-AldrichSource URLSource Detail676756_SIGALDSource Record URL
329769524Sigma-AldrichSource URLSource Detail89676_SIALSource Record URL
57653348Sigma-AldrichSource URLSource Detail89677_SIALSource Record URL
329769525Sigma-AldrichSource URLSource Detail89680_SIALSource Record URL
329769526Sigma-AldrichSource URLSource Detail89683_SIALSource Record URL
329769840Sigma-AldrichSource URLSource Detail900522_SIALSource Record URL
329818728Sigma-AldrichSource URLSource DetailNIST211D_SIALSource Record URL
329823297Sigma-AldrichSource URLSource DetailPHR1311_SIALSource Record URL
329823303Sigma-AldrichSource URLSource DetailPHR1317_SIALSource Record URL
329827770Sigma-AldrichSource URLSource DetailV000140_VETECSource Record URL
329828586Sigma-AldrichSource URLSource DetailV001356_VETECSource Record URL
329828657Sigma-AldrichSource URLSource DetailV001485_VETECSource Record URL
329828677Sigma-AldrichSource URLSource DetailV001523_VETECSource Record URL
329828343Sigma-AldrichSource URLSource DetailV002024_VETECSource Record URL
329828384Sigma-AldrichSource URLSource DetailV003079_VETECSource Record URL
329828997Sigma-AldrichSource URLSource DetailV0T0076_VETECSource Record URL
329829406Sigma-AldrichSource URLSource DetailV800428_VETECSource Record URL
329829407Sigma-AldrichSource URLSource DetailV800429_VETECSource Record URL
329829408Sigma-AldrichSource URLSource DetailV800430_VETECSource Record URL
329829409Sigma-AldrichSource URLSource DetailV800431_VETECSource Record URL
329829410Sigma-AldrichSource URLSource DetailV800432_VETECSource Record URL
329829411Sigma-AldrichSource URLSource DetailV800433_VETECSource Record URL
349996799Fisher ChemicalSource URLSource DetailST934Source Record URL
349996800Fisher ChemicalSource URLSource DetailT2901Source Record URL
349996801Fisher ChemicalSource URLSource DetailT2904Source Record URL
349996802Fisher ChemicalSource URLSource DetailT290SK1Source Record URL
349996803Fisher ChemicalSource URLSource DetailT290SK4Source Record URL
349996804Fisher ChemicalSource URLSource DetailT2914Source Record URL
349996805Fisher ChemicalSource URLSource DetailT291SK4Source Record URL
349996806Fisher ChemicalSource URLSource DetailT3134Source Record URL
349996807Fisher ChemicalSource URLSource DetailT32320Source Record URL
349996808Fisher ChemicalSource URLSource DetailT3234Source Record URL
349996809Fisher ChemicalSource URLSource DetailT3241Source Record URL
349996810Fisher ChemicalSource URLSource DetailT32420Source Record URL
349996811Fisher ChemicalSource URLSource DetailT324200Source Record URL
349996812Fisher ChemicalSource URLSource DetailT3244Source Record URL
349996813Fisher ChemicalSource URLSource DetailT324500Source Record URL
349996814Fisher ChemicalSource URLSource DetailT324S4Source Record URL
349996815Fisher ChemicalSource URLSource DetailT324SK4Source Record URL
349996816Fisher ChemicalSource URLSource DetailT326F1GALSource Record URL
349996817Fisher ChemicalSource URLSource DetailT326P4Source Record URL
349996818Fisher ChemicalSource URLSource DetailT326S20Source Record URL
349996819Fisher ChemicalSource URLSource DetailT3304Source Record URL
85089970MP BiomedicalsSource URLSource Detail300202Source Record URL
85089971MP BiomedicalsSource URLSource Detail300203Source Record URL
85089972MP BiomedicalsSource URLSource Detail300204Source Record URL
85089973MP BiomedicalsSource URLSource Detail300204XSource Record URL
85089974MP BiomedicalsSource URLSource Detail300205Source Record URL
85089975MP BiomedicalsSource URLSource Detail300206Source Record URL
85089969MP BiomedicalsSource URLSource Detail510738Source Record URL
293006576Aurora Fine Chemicals LLCSource URLSource DetailA00.764.143Source Record URL
268775477ZINCSource URLSource DetailZINC100116646Source Record URL
255951420ZINCSource URLSource DetailZINC967534Source Record URL
223469531A&J Pharmtech CO., LTD.Source URLSource DetailZB015462Source Record URL
126687721ChemMolSource URLSource Detail49426371Source Record URL
241034343ChemMolSource URLSource Detail99043447Source Record URL
346677164LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00162826Source Record URL
88520049MolPortSource URLSource DetailMolPort-000-872-060Source Record URL
329848039abcr GmbHSource URLSource DetailAB152541Source Record URL
316429835abcr GmbHSource URLSource DetailAB171498Source Record URL
316439275abcr GmbHSource URLSource DetailAB204074Source Record URL
316439283abcr GmbHSource URLSource DetailAB204084Source Record URL
316439347abcr GmbHSource URLSource DetailAB204201Source Record URL
316441244abcr GmbHSource URLSource DetailAB207195Source Record URL
316442810abcr GmbHSource URLSource DetailAB209869Source Record URL
316442994abcr GmbHSource URLSource DetailAB210111Source Record URL
316443614abcr GmbHSource URLSource DetailAB211074Source Record URL
162312682AchemicaSource URLSource DetailACMC-20egwhSource Record URL
174526121WutechSource URLSource DetailRL00380Source Record URL
3599904671717 CheMall CorporationSource URLSource DetailBG06831755Source Record URL
3603006911717 CheMall CorporationSource URLSource DetailBG07141979Source Record URL
3603007021717 CheMall CorporationSource URLSource DetailBG07141990Source Record URL
3603008811717 CheMall CorporationSource URLSource DetailBG07142169Source Record URL
310281056Glentham Life Sciences Ltd.Source URLSource DetailGK6186Source Record URL
318166592labseekerSource URLSource DetailSC-19104Source Record URL
355191655MuseChemSource URLSource DetailR011229Source Record URL
355430613MuseChemSource URLSource DetailR024017Source Record URL
340510873LGC StandardsSource URLSource DetailDRE-C17594000Source Record URL
340512607LGC StandardsSource URLSource DetailDRE-L17594000MESource Record URL
340514117LGC StandardsSource URLSource DetailDRE-XA17594000MESource Record URL
340518638LGC StandardsSource URLSource DetailMM0291.04Source Record URL
223654316AN PharmaTechSource URLSource DetailAN-42912Source Record URL
151979830AKos Consulting & SolutionsSource URLSource DetailAKOS015840411Source Record URL
316963523ParchemSource URLSource Detail17808Source Record URL
316604528ParchemSource URLSource Detail5820Source Record URL
347756890Alfa ChemistrySource URLSource Detail108-88-3Source Record URL
347773382Alfa ChemistrySource URLSource Detail2431-00-7Source Record URL
204357956TractusSource URLSource DetailRTR-002003Source Record URL
135562977TractusSource URLSource DetailTR-002003Source Record URL
164810757Finetech Industry LimitedSource URLSource DetailFT-0626841Source Record URL
164827861Finetech Industry LimitedSource URLSource DetailFT-0654077Source Record URL
254763319Boc SciencesSource URLSource Detail108-88-3Source Record URL
318829938Chem-Space.com DatabaseSource URLSource DetailCSC015912839Source Record URL
160811510AnwardSource URLSource DetailANW-44012Source Record URL
348543639Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0061790Source Record URL
163819265Oakwood ProductsSource URLSource Detail035922Source Record URL
312597596Oakwood ProductsSource URLSource Detail046885Source Record URL
319545357Oakwood ProductsSource URLSource Detail099899Source Record URL
315446439Phion LtdSource URLSource Detail42004249Source Record URL
131294210Amadis ChemicalSource URLSource DetailA801937Source Record URL
87576240TCI (Tokyo Chemical Industry)Source URLSource DetailT0260Source Record URL
160965125Chembase.cnSource URLSource Detail1668Source Record URL
312309496NORRIS PHARMSource URLSource DetailTH-MA10876Source Record URL
354314929iChemical Technology USA IncSource URLSource DetailEBD2860809Source Record URL
329735418VladaChemSource URLSource DetailVL144725Source Record URL
342425059Wubei-BiochemSource URLSource DetailWB057490SUSource Record URL
321906104AcadechemSource URLSource DetailACDS-016947Source Record URL
7888837SMIDSource URLSource DetailMBNSource Record URL
165263302MculeSource URLSource DetailMCULE-4817136027Source Record URL
87241543ISpharmSource URLSource DetailI01-4407Source Record URL
57320768NovoSeekSource URLSource Detail1140Source Record URL
104296879ABI ChemSource URLSource DetailAC1L1ATESource Record URL
113455617ABI ChemSource URLSource DetailAC1L4W1CSource Record URL
162157596Nanjing KaimuboSource URLSource DetailKB-54750Source Record URL