Basic information
- CAS
36504-65-1- Standard SMILES
C1=CC2OC2c2cc3ccc4cccc5ccc(c21)c3c45- InChIKey
OLLMQFHYRYHKTD-UHFFFAOYSA-N- Molecular formula
- C20H12O
- Average molar mass
- 268.3 g/mol
- Monoisotopic mass
- 268.088815
Overview
Benzo[a]pyrene-7,8-oxide is a member of pyrenes.
Names & identifiers
- Preferred name
- 6b,7a-Dihydrobenzo(10,11)chryseno(1,2-b)oxirene
- IUPAC
- 6-oxahexacyclo[11.6.2.02,8.05,7.010,20.017,21]henicosa-1(20),2(8),3,9,11,13(21),14,16,18-nonaene
- English name
- benzo(a)pyrene 7,8-oxide
- Molecular formula
- C20H12O
- Molecular weight
- 268.31
Names & synonyms
36504-65-1Benzo(a)pyrene 7,8-epoxideBENZO(a)PYRENE 7,8-OXIDEBenzo[a]pyrene 7,8-OxideBenzo(a)pyrene-7,8-epoxideBenzo[a]pyrene-7,8-epoxideRefChem:9140986b,7a-Dihydrobenzo(10,11)chryseno(1,2-b)oxireneBenzo[a]pyrene-7,8-oxide6-oxahexacyclo[11.6.2.02,8.05,7.010,20.017,21]henicosa-1(20),2(8),3,9,11,13(21),14,16,18-nonaeneBP 7,8-EpoxideBP 7,8-Oxide
Show more names
BP-7,8-oxideBP-7,8-epoxideNaphthoic Acid Impurity 102BENZO(A)PYRENE-7,8-DIHYDROEPOXIDEBenzo[10,11]chryseno[1,2-b]oxirene, 6b,7a-dihydro-Benzopyrene Related Compound 5 (Benzo[a]pyrene 7, 8-Oxide)
7,8-Epoxy-7,8-dihydrobenzo(a)pyreneBenzo(a)pyrene, 7,8-dihydro-7,8-epoxy-DTXSID80957806OLLMQFHYRYHKTD-UHFFFAOYSA-N6-beta,7-alpha-Dihydrobenzo(10,11)chryseno(1,2-b)oxireneBenzo(10,11)chryseno(1,2-b)oxirene, 6-beta,7-alpha-dihydro-SCHEMBL16744739CHEBI:34563
Database identifiers
- CAS
36504-65-1- PubChem CID
- 37455
- DTXSID
DTXSID80957806- ChEBI
CHEBI:34563- Nikkaji
- J31.838H
Properties
Computed structural properties
- XLogP
- 4.9
- 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
- 482
Physicochemical properties
- Melting point
- 360 °C · >360 °C(Solv: acetone (67-64-1))
- Boiling point
- 371.47 °C · 371.47°C (rough estimate)
- Density
- 1.0921 · 1.0921 (rough estimate)
- refractive index
- 1.622 · 1.6220 (estimate)
- color
- Pale-yellow prisms
- EWG's Food Scores
- 1 · 1
- Toxicity
- 250 ng/plate · mmo-sat 250 ng/plate CNREA8 36,3350,76
Safety & regulation
Safety data
- Toxicity
- mmo-sat 250 ng/plate CNREA8 36,3350,76
Chemistry & industry
Pharmacology
Metabolism/MetabolitesBenzo[a]pyrene-7,8-epoxide has known human metabolites that include (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(8-hydroxy-7,8-dihydrobenzo[a]pyren-7-yl)oxysulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
Cellular LocationsMembrane
Applications
UsesBenzo[a]pyrene 7,8-Oxide is a carcinogenic polycyclic aromatic hydrocarbon (PAH) and a metabolite of Benzopyrene (B205800).
Suppliers3 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
BOC Sciences16314854226 · [email protected]
Additional notes
DefinitionChEBI: Benzo[a]pyrene-7,8-oxide is a member of pyrenes.
Related reactions
1 records
Compound notes
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