1,2-Diethylbenzene

  • GreenMolBD CID : 48
  • Molecular Formula : C10H14
  • Molecular Weight : 134.222
  • Exact Molecular Mass : 134.11
  • IUPAC Name : 1,2-diethylbenzene
  • InChI : InChI=1S/C10H14/c1-3-9-7-5-6-8-10(9)4-2/h5-8H,3-4H2,1-2H3
  • InChI Key : KVNYFPKFSJIPBJ-UHFFFAOYSA-N
  • Canonical SMILES : CCC1=CC=CC=C1CC
  • Isomeric SMILES : CCc1ccccc1CC
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

1.2. Taxonomy Tree

1.3. Alternative Parent

Aromatic hydrocarbons; Unsaturated hydrocarbons;

1.4. Molecular Framework

Aromatic homomonocyclic compounds

1.5. Substituents

Monocyclic benzene moiety; 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
2.81134 0 0 0 10 2 6 6 4.5198 226.587 168.05 0.592365

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-10.624395 0.54 -4.41 -9.21288 0.39216 4.803

4. Compound Reactivity

DLP nRFG nLMR
6 0 2

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 3.92038 24863.6 0.490128 Mild Strong Mild Non-Degradable 0.00445086 3.32046

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
1,2-DIETHYLBENZENE
135-01-3
o-Diethylbenzene
Benzene, 1,2-diethyl-
Benzene, diethyl-
Benzene, o-diethyl-
Diethylbenzol
1,2-diethyl-benzene
HSDB 4081
EINECS 205-170-1
BRN 1904392
Diethylbenzenes (mixed isomer)
KVNYFPKFSJIPBJ-UHFFFAOYSA-N
EINECS 246-874-9
UN2049
NSC 405068
BRN 1903396
AI3-15336
DSSTox_CID_7866
DSSTox_RID_78595
DSSTox_GSID_27866
CAS-25340-17-4
UNII-25HOX6T1LU
diethyl benzene
ortho-Diethylbenzene
3,4-diethylbenzene
1,2-DiethyIbenzene
1,2-diethyl benzene
AC1L1RFV
25HOX6T1LU
ACMC-1CH19
Diethylbenzene, mixed isomers
4-05-00-01065 (Beilstein Handbook Reference)
BIDD:ER0356
CHEMBL3186870
DTXSID6052742
CTK0H9660
MolPort-002-499-346
KS-00000Z6H
ZINC2013553
Tox21_202258
Tox21_303467
MFCD00009258
MFCD00792900
OR2180
AKOS015888421
MCULE-2736970809
NE10643
RP20162
RTR-004736
TRA0023029
NCGC00257453-01
NCGC00259807-01
1,2-Diethylbenzene, >=99.0% (GC)
1300-82-9
AJ-32553
AK-58343
AN-17741
AN-43747
CJ-31211
LS-29827
LS-29829
OR000702
OR248528
SC-48251
1,2-Diethylbenzene, technical grade, 92%
DB-042262
ST2401715
TR-004736
D0477
FT-0606393
FT-0624880
Diethylbenzene [UN2049] [Flammable liquid]
1,2-Diethylbenzene 100 microg/mL in Methanol
Diethylbenzene [UN2049] [Flammable liquid]
4-05-00-01067 (Beilstein Handbook Reference)
A806866
J-503819
I01-10172
I01-19806
UNII-9A18Z78Q73 component KVNYFPKFSJIPBJ-UHFFFAOYSA-N
InChI=1/C10H14/c1-3-9-7-5-6-8-10(9)4-2/h5-8H,3-4H2,1-2H

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
1,2-Diethylbenzene
Abelmoschus esculentus (L.) Moench Pod 3

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
49 estrogen receptor 2 ESR2 Homo sapiens 9.9366 1259377
89 nuclear receptor subfamily 1 group H member 4 NR1H4 Homo sapiens 7.0921 743220
53 peroxisome proliferator activated receptor delta PPARD Homo sapiens 63.3229 743215
51 retinoic acid receptor alpha RARA Homo sapiens 49.8444 1159555
51 retinoic acid receptor alpha RARA Homo sapiens 55.9264 1159552

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
316401455abcr GmbHSource URLSource DetailAB126707Source Record URL
316435468abcr GmbHSource URLSource DetailAB180559Source Record URL
346442458King ScientificSource URLSource DetailKS-00000Z6HSource Record URL
204425976TractusSource URLSource DetailRTR-004736Source Record URL
204936929TractusSource URLSource DetailTR-004736Source Record URL
252271164TractusSource URLSource DetailTRA0023029Source Record URL
329991720Acorn PharmaTech Product ListSource URLSource DetailACN-032232Source Record URL
126640153ChemMolSource URLSource Detail44018904Source Record URL
126672217ChemMolSource URLSource Detail49410866Source Record URL
126677235ChemMolSource URLSource Detail49415884Source Record URL
252404961MolepediaSource URLSource DetailM90005067PSource Record URL
252365463AHH Chemical co.,ltdSource URLSource DetailMT-09104Source Record URL
125328156ISpharmSource URLSource DetailI01-10172Source Record URL
135364627ISpharmSource URLSource DetailI01-19806Source Record URL
252062672Bide Pharmatech Ltd.Source URLSource DetailBD31799Source Record URL
57325158NovoSeekSource URLSource Detail8657Source Record URL
374174070AA BLOCKSSource URLSource DetailAA003DBJSource Record URL
223541724A&J Pharmtech CO., LTD.Source URLSource DetailAJ-32553Source Record URL
223516565A&J Pharmtech CO., LTD.Source URLSource DetailCJ-31211Source Record URL
131297964Amadis ChemicalSource URLSource DetailA806866Source Record URL
162044106Chembase.cnSource URLSource Detail79343Source Record URL
174551293WutechSource URLSource DetailRP20162Source Record URL
3630525961717 CheMall CorporationSource URLSource DetailBG04146788Source Record URL
3603354301717 CheMall CorporationSource URLSource DetailBG07176718Source Record URL
342429620Wubei-BiochemSource URLSource DetailWB049908SUSource Record URL
342429619Wubei-BiochemSource URLSource DetailWB404998STSource Record URL
51074163MP BiomedicalsSource URLSource Detail206943Source Record URL
254765877Boc SciencesSource URLSource Detail135-01-3Source Record URL
347751744Alfa ChemistrySource URLSource Detail135-01-3Source Record URL
249822276SyntreeSource URLSource DetailST2401715Source Record URL
253655274labseekerSource URLSource DetailSC-48251Source Record URL
321915762AcadechemSource URLSource DetailACDS-034045Source Record URL
164201762AstaTech, Inc.Source URLSource Detail60317Source Record URL
225183072Aurum Pharmatech LLCSource URLSource DetailNE10643Source Record URL
162475632ChemTikSource URLSource DetailCTK0H9660Source Record URL
162279716AchemicaSource URLSource DetailACMC-1CH19Source Record URL
164791557Finetech Industry LimitedSource URLSource DetailFT-0606393Source Record URL
164808854Finetech Industry LimitedSource URLSource DetailFT-0624880Source Record URL
340508771LGC StandardsSource URLSource DetailDRE-C12605400Source Record URL
340513611LGC StandardsSource URLSource DetailDRE-XA12605400MESource Record URL
57648652Sigma-AldrichSource URLSource Detail32008_ALDRICHSource Record URL
24894249Sigma-AldrichSource URLSource DetailD90601_ALDRICHSource Record URL
366590272AmbinterSource URLSource DetailAmb10842201Source Record URL
318572850Chem-Space.com DatabaseSource URLSource DetailCSC000690475Source Record URL
348709921Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0228072Source Record URL
223666027AN PharmaTechSource URLSource DetailAN-17741Source Record URL
223658218AN PharmaTechSource URLSource DetailAN-43747Source Record URL
253549885MculeSource URLSource DetailMCULE-2736970809Source Record URL
250201412Founder PharmaSource URLSource DetailFD17038Source Record URL
297481784Aurora Fine Chemicals LLCSource URLSource DetailA13.141.634Source Record URL
3132843ChemExper Chemical DirectorySource URLSource DetailHeT@@DjYUXPbH`@@Source Record URL
312342434BiosynthSource URLSource DetailJ-503819Source Record URL
256341918ZINCSource URLSource DetailZINC2013553Source Record URL
354318542iChemical Technology USA IncSource URLSource DetailEBD3039930Source Record URL
152027840AKos Consulting & SolutionsSource URLSource DetailAKOS015888421Source Record URL
90443718MolPortSource URLSource DetailMolPort-002-499-346Source Record URL
355064654MuseChemSource URLSource DetailR020140Source Record URL
322094647Pi ChemicalsSource URLSource DetailPI-38722Source Record URL
202557508Debye Scientific Co., LtdSource URLSource DetailDB-042262Source Record URL
374021694Combi-BlocksSource URLSource DetailOR-9961Source Record URL
207118951Angene ChemicalSource URLSource DetailAGN-PC-0JK8NPSource Record URL
104318424ABI ChemSource URLSource DetailAC1L1RFVSource Record URL
346693721LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00194062Source Record URL