Cyclohexane

  • GreenMolBD CID : 9
  • Molecular Formula : C6H12
  • Molecular Weight : 84.162
  • Exact Molecular Mass : 84.0939
  • IUPAC Name : cyclohexane
  • InChI : InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
  • InChI Key : XDTMQSROBMDMFD-UHFFFAOYSA-N
  • Canonical SMILES : C1CCCCC1
  • Isomeric SMILES : C1CCCCC1
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).

1.2. Taxonomy Tree

1.3. Alternative Parent

1.4. Molecular Framework

Aliphatic homomonocyclic compounds

1.5. Substituents

Cycloalkane; Aliphatic homomonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
2.3406 0 0 0 6 0 0 0 2.7702 146.575 103.393 0.57419

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-46.390623 0 -3.708 -10.98379 3.56858 7.276

4. Compound Reactivity

DLP nRFG nLMR
15 0 0

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 2.05588 12255.5 0.182282 Mild Weak Severe Degradable 0.0187466 2.14685

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
CYCLOHEXANE
Hexamethylene
Hexahydrobenzene
Hexanaphthene
110-82-7
Cyclohexan
Cykloheksan
Cicloesano
Cyclohexaan
Benzene, hexahydro-
Polycyclohexane
Benzenehexahydride
hexahydro-Benzene
Poly(cyclohexane)
RCRA waste number U056
Cyclohexaan [Dutch]
Cyclohexan [German]
Cicloesano [Italian]
Cykloheksan [Polish]
Caswell No. 269
UNII-48K5MKG32S
HSDB 60
NSC 406835
CCRIS 3928
EINECS 203-806-2
UN1145
RCRA waste no. U056
EPA Pesticide Chemical Code 025901
AI3-08222
Cyclohexane, oxidized, non-volatile residue
48K5MKG32S
CHEBI:29005
XDTMQSROBMDMFD-UHFFFAOYSA-N
MFCD00003814
Cyclohexane, HPLC Grade
Ciclohexano
Cyclohexane, ACS reagent, >=99%
Cyclohexane, for HPLC, >=99.7%
cylcohexane
cylohexane
Cyclohexane, puriss. p.a., ACS reagent, >=99.5% (GC)
Zyklohexan
cyclo-hexane
Cyclohexane,oxidized
EINECS 270-147-5
Cyclohexane HPLC grade
Cyclohexane, for HPLC
Cyclohexane, homopolymer
ACMC-1BUC3
CYCLOHEXANE- D12
DSSTox_CID_1923
bmse000545
Cyclohexane, 99% 1L
WLN: L6TJ
EC 203-806-2
AC1L1Q7Q
DSSTox_RID_76404
DSSTox_GSID_21923
ghl.PD_Mitscher_leg0.242
Cyclohexane, LR, >=99%
KSC176E2J
CHEMBL15980
Cyclohexane, JIS special grade
Cyclohexane, analytical standard
Cyclohexane, p.a., 99.0%
Cyclohexane, Environmental Grade
DTXSID4021923
CTK0H6224
Cyclohexane, anhydrous, 99.5%
Cyclohexane, AR, >=99.5%
KS-00000WCC
MolPort-001-785-799
Cyclohexane, reaction product with oxygen, nonvolatile residue
LTBB002303
ZINC1532203
Tox21_201087
ANW-56408
Cyclohexane GC, for residue analysis
LS-516
NSC406835
STL283116
Cyclohexane, >=99.5%, PRA grade
Cyclohexane, for HPLC, >=99.9%
AKOS000119975
Cyclohexane, HPLC grade, >=99.9%
ZINC100503963
CYCLOHEXANE, HPLC/SPECTRO GRADE
MCULE-3136361765
NSC-406835
UN 1145
NCGC00248918-01
NCGC00258639-01
25012-93-5
68411-76-7
68512-15-2
68609-05-2
AN-22625
CAS-110-82-7
CJ-24168
Cyclohexane, puriss., >=99.5% (GC)
KB-76252
OR034049
OR247837
OR257144
Cyclohexane [UN1145] [Flammable liquid]
Cyclohexane, SAJ first grade, >=99.0%
Cyclohexane, Laboratory Reagent, >=99.8%
Cyclohexane, p.a., ACS reagent, 99.0%
TR-002195
TX-017501
Cyclohexane [UN1145] [Flammable liquid]
Cyclohexane, UV HPLC spectroscopic, 99.5%
FT-0624180
5374-EP2269975A2
5374-EP2269977A2
5374-EP2269986A1
5374-EP2269989A1
5374-EP2269990A1
5374-EP2269993A1
5374-EP2269997A2
5374-EP2270001A1
5374-EP2270003A1
5374-EP2270006A1
5374-EP2270008A1
5374-EP2270010A1
5374-EP2270014A1
5374-EP2270113A1
5374-EP2270114A1
5374-EP2272516A2
5374-EP2272517A1
5374-EP2272537A2
5374-EP2272822A1
5374-EP2272825A2
5374-EP2272826A1
5374-EP2272831A1
5374-EP2272848A1
5374-EP2272935A1
5374-EP2274983A1
5374-EP2275401A1
5374-EP2275407A1
5374-EP2275410A1
5374-EP2275414A1
5374-EP2275415A2
5374-EP2275419A2
5374-EP2275469A1
5374-EP2277848A1
5374-EP2277882A1
5374-EP2277898A2
5374-EP2280000A1
5374-EP2280005A1
5374-EP2280006A1
5374-EP2280009A1
5374-EP2280011A1
5374-EP2280014A2
5374-EP2281812A1
5374-EP2281813A1
5374-EP2281815A1
5374-EP2281818A1
5374-EP2281820A2
5374-EP2281822A1
5374-EP2284148A1
5374-EP2284149A1
5374-EP2284157A1
5374-EP2284174A1
5374-EP2286915A2
5374-EP2287147A2
5374-EP2287152A2
5374-EP2287153A1
5374-EP2287154A1
5374-EP2287159A1
5374-EP2287160A1
5374-EP2287168A2
5374-EP2287940A1
5374-EP2289509A2
5374-EP2289876A1
5374-EP2289878A1
5374-EP2289879A1
5374-EP2289884A1
5374-EP2289887A2
5374-EP2289888A2
5374-EP2289891A2
5374-EP2289893A1
5374-EP2289897A1
5374-EP2289965A1
5374-EP2292592A1
5374-EP2292596A2
5374-EP2292611A1
5374-EP2292612A2
5374-EP2292617A1
5374-EP2292621A1
5374-EP2292629A1
5374-EP2292630A1
5374-EP2295408A1
5374-EP2295410A1
5374-EP2295426A1
5374-EP2295427A1
5374-EP2295430A2
5374-EP2295431A2
5374-EP2298729A1
5374-EP2298731A1
5374-EP2298735A1
5374-EP2298745A1
5374-EP2298746A1
5374-EP2298754A1
5374-EP2298761A1
5374-EP2298763A1
5374-EP2298767A1
5374-EP2298772A1
5374-EP2298828A1
5374-EP2301544A1
5374-EP2301627A1
5374-EP2301909A1
5374-EP2301918A1
5374-EP2301919A1
5374-EP2301934A1
5374-EP2301939A1
5374-EP2301983A1
5374-EP2302003A1
5374-EP2305250A1
5374-EP2305254A1
5374-EP2305625A1
5374-EP2305627A1
5374-EP2305642A2
5374-EP2305649A1
5374-EP2305650A1
5374-EP2305667A2
5374-EP2305675A1
5374-EP2305679A1
5374-EP2305682A1
5374-EP2305683A1
5374-EP2305685A1
5374-EP2305686A1
5374-EP2305688A1
5374-EP2305808A1
5374-EP2305825A1
5374-EP2308471A1
5374-EP2308510A1
5374-EP2308562A2
5374-EP2308812A2
5374-EP2308832A1
5374-EP2308838A1
5374-EP2308839A1
5374-EP2308848A1
5374-EP2308849A1
5374-EP2308850A1
5374-EP2308851A1
5374-EP2308857A1
5374-EP2308858A1
5374-EP2308861A1
5374-EP2308865A1
5374-EP2308876A1
5374-EP2308879A1
5374-EP2308926A1
5374-EP2309564A1
5374-EP2309584A1
5374-EP2311796A1
5374-EP2311797A1
5374-EP2311798A1
5374-EP2311799A1
5374-EP2311801A1
5374-EP2311802A1
5374-EP2311803A1
5374-EP2311808A1
5374-EP2311813A1
5374-EP2311816A1
5374-EP2311817A1
5374-EP2311821A1
5374-EP2311822A1
5374-EP2311824A1
5374-EP2311829A1
5374-EP2311830A1
5374-EP2311837A1
5374-EP2311839A1
5374-EP2311841A1
5374-EP2311842A2
5374-EP2311846A1
5374-EP2314295A1
5374-EP2314558A1
5374-EP2314579A1
5374-EP2314583A1
5374-EP2314585A1
5374-EP2314587A1
5374-EP2314589A1
5374-EP2316452A1
5374-EP2316824A1
5374-EP2316837A1
5374-EP2371797A1
5374-EP2371798A1
5374-EP2371800A1
5374-EP2371804A1
5374-EP2371811A2
5374-EP2371814A1
5374-EP2371831A1
5374-EP2374454A1
5374-EP2375479A1
5374-EP2376421A1
5374-EP2376422A1
5374-EP2377844A2
5374-EP2377845A1
5374-EP2377847A1
5374-EP2380568A1
5374-EP2380871A1
5374-EP2380874A2
5611-EP2270101A1
5611-EP2272822A1
5611-EP2272832A1
5611-EP2272843A1
5611-EP2275469A1
5611-EP2281817A1
5611-EP2281818A1
5611-EP2284169A1
5611-EP2287161A1
5611-EP2287162A1
5611-EP2287940A1
5611-EP2289518A1
5611-EP2292231A1
5611-EP2292589A1
5611-EP2292597A1
5611-EP2292611A1
5611-EP2295414A1
5611-EP2298747A1
5611-EP2298828A1
5611-EP2301922A1
5611-EP2305248A1
5611-EP2305641A1
5611-EP2311850A1
5611-EP2371811A2
5611-EP2372804A1
5611-EP2374783A1
5611-EP2377841A1
5611-EP2378585A1
C11249
56779-EP2272846A1
56779-EP2275408A1
56779-EP2275422A1
56779-EP2277868A1
56779-EP2277869A1
56779-EP2277870A1
56779-EP2287147A2
56779-EP2287158A1
56779-EP2292608A1
56779-EP2292616A1
56779-EP2292625A1
56779-EP2295422A2
56779-EP2295436A1
56779-EP2298076A1
56779-EP2298077A1
56779-EP2298305A1
56779-EP2298769A1
56779-EP2301353A1
56779-EP2305031A1
56779-EP2305034A1
56779-EP2305035A1
56779-EP2308866A1
56779-EP2308878A2
56779-EP2374791A1
56779-EP2377844A2
300044X
Cyclohexane, ACS spectrophotometric grade, >=99%
Cyclohexane,oxidized,non-acidicby-products,distn.lights
I14-17856
InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H
Cyclohexane, HPLC UV/IR isocratic grade, min. 99.9%
Cyclohexane (RM, ISO Guide 34) 2000 mg/L in Methanol
Cyclohexane, pharmaceutical secondary standard
traceable to USP

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Cyclohexane
Abelmoschus esculentus (L.) Moench Pod 3
Colocasia esculenta Linn. Cormel 5
Curcuma aromatica Salisb. 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
49 estrogen receptor 2 ESR2 Homo sapiens 55.982 1259377
50 RAR-related orphan receptor gamma Rorc Mus musculus 0.1406 1159521
50 RAR-related orphan receptor gamma Rorc Mus musculus 31.481 1159523
51 retinoic acid receptor alpha RARA Homo sapiens 2.80575 1159555
47 thyroid hormone receptor beta Thrb Rattus norvegicus 8.8726 743065

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
85085034MP BiomedicalsSource URLSource Detail300044Source Record URL
85085035MP BiomedicalsSource URLSource Detail300044XSource Record URL
85085036MP BiomedicalsSource URLSource Detail300045Source Record URL
85085037MP BiomedicalsSource URLSource Detail300046Source Record URL
85085033MP BiomedicalsSource URLSource Detail510712Source Record URL
349997371Fisher ChemicalSource URLSource DetailC5534Source Record URL
349997372Fisher ChemicalSource URLSource DetailC5551Source Record URL
349997373Fisher ChemicalSource URLSource DetailC5554Source Record URL
349997374Fisher ChemicalSource URLSource DetailC5561Source Record URL
349997375Fisher ChemicalSource URLSource DetailC5564Source Record URL
349997376Fisher ChemicalSource URLSource DetailC556500Source Record URL
349997377Fisher ChemicalSource URLSource DetailC6201Source Record URL
349997378Fisher ChemicalSource URLSource DetailC6204Source Record URL
349997379Fisher ChemicalSource URLSource DetailC620SK1Source Record URL
349997380Fisher ChemicalSource URLSource DetailC620SK4Source Record URL
349997381Fisher ChemicalSource URLSource DetailO209320Source Record URL
349997382Fisher ChemicalSource URLSource DetailO20934Source Record URL
104668398AKos Consulting & SolutionsSource URLSource DetailAKOS000119975Source Record URL
164808170Finetech Industry LimitedSource URLSource DetailFT-0624180Source Record URL
354315158iChemical Technology USA IncSource URLSource DetailEBD2220122Source Record URL
335986808MolCoreSource URLSource DetailMC41853Source Record URL
312284098NORRIS PHARMSource URLSource DetailTH-D05089Source Record URL
340508484LGC StandardsSource URLSource DetailDRE-C11824500Source Record URL
340511736LGC StandardsSource URLSource DetailDRE-GA11824500MESource Record URL
254789055Boc SciencesSource URLSource Detail110-82-7Source Record URL
329748151Sigma-AldrichSource URLSource Detail05-7040_SAJSource Record URL
329748152Sigma-AldrichSource URLSource Detail05-7050_SAJSource Record URL
329748154Sigma-AldrichSource URLSource Detail05-7070_SAJSource Record URL
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256202433ZINCSource URLSource DetailZINC1532203Source Record URL
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223509522A&J Pharmtech CO., LTD.Source URLSource DetailCJ-24168Source Record URL
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