Basic information
- CAS
37574-47-3- Standard SMILES
c1ccc2c(c1)cc1c3c2ccc2cccc(c23)C2OC12- InChIKey
XGZQLNASOQVQTD-UHFFFAOYSA-N- Molecular formula
- C20H12O
- Average molar mass
- 268.3 g/mol
- Monoisotopic mass
- 268.088815
Overview
Benzo[a]pyrene-4,5-oxide is a carbopolycyclic compound.
Names & identifiers
- Preferred name
- Benzo(a)pyrene 4,5-epoxide
- IUPAC
- 18-oxahexacyclo[10.7.2.03,8.09,20.016,21.017,19]henicosa-1,3,5,7,9(20),10,12(21),13,15-nonaene
- English name
- Benzo(1,2)pyreno(4,5-B)oxirene, 3B,4A-dihydro-, (3br-cis)-
- Molecular formula
- C20H12O
- Molecular weight
- 268.31
Names & synonyms
37574-47-3BP 4,5-EpoxideBenzo(a)pyrene 4,5-epoxideBP 4,5-OxideBenz(a)pyrene 4,5-oxideBENZO(a)PYRENE 4,5-OXIDECCRIS 798Benzo[a]pyrene 4,5-oxide4,5-Dihydrobenzo(a)pyrene-4,5-epoxideBENZO[A]PYRENE 4,5-EPOXIDE4,5-dihydro-4,5-epoxybenzo(a)pyrene3b,4a-dihydrobenzo(1,2)pyreno(4,5-b)oxirene
Show more names
Benzo(1,2)pyreno(4,5-B)oxirene, 3B,4A-dihydro-, (3br-cis)-Benzo[1,2]pyreno[4,5-b]oxirene, 3b,4a-dihydro-, (3bR)- (9CI)
BP 4,5EpoxideBP 4,5OxideBenzo(a)pyrene4,5oxideBenz(a)pyrene 4,5oxideRefChem:565150Benzo(a)pyrene4,5epoxide4,5Dihydrobenzo(a)pyrene4,5epoxideBenzo(1,2)pyreno(4,5b)oxirene, 3b,4adihydro
Database identifiers
- CAS
37574-47-3、64437-52-1、72010-12-9、72010-13-0- PubChem CID
- 37786
- DTXSID
DTXSID70958640- ChEBI
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 12.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 445
Experimental & physicochemical properties
PolymersOther Classes -> Polycyclic Aromatic Hydrocarbons
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 518.9 · 518.9±19.0 °C(Predicted)
- Density
- 1.39 · 1.390±0.06 g/cm3(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummarySee POLYCYCLIC AROMATIC HYDROCARBONS.
Chemistry & industry
Pharmacology
Metabolism/MetabolitesBenzo[a]pyrene-4,5-epoxide is a known human metabolite of Benzo[a]pyrene.
MeSH Pharmacological ClassificationSubstances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.
Cellular LocationsMembrane
Additional notes
DefinitionChEBI: Benzo[a]pyrene-4,5-oxide is a carbopolycyclic compound.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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