Basic information
- CAS
57303-99-8- Standard SMILES
Oc1ccc2c(cc3ccc4cccc5ccc2c3c45)c1O- InChIKey
FWKXMJCJEOUXDE-UHFFFAOYSA-N- Molecular formula
- C20H12O2
- Average molar mass
- 284.3 g/mol
- Monoisotopic mass
- 284.08372962
Overview
Benzo[a]pyrene-7,8-diol is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Names & identifiers
- Preferred name
- Benzo[a]pyrene-7,8-diol
- IUPAC
- benzo[a]pyrene-7,8-diol
- English name
- Benzo(a)pyrene-7,8-diol
- Molecular formula
- C20H12O2
- Molecular weight
- 284.31
Names & synonyms
Benzo[a]pyrene-7,8-diolBenzo(a)pyrene-7,8-diol57303-99-87,8-Dihydroxybenzo[a]pyrene7,8-Dihydroxybenzo(a)pyreneCHEMBL7790B[a]P-7,8-catecholRC3CT9PL2WBenzo[def]chrysene-7,8-diolbenzo[pqr]tetraphene-7,8-diolSCHEMBL6576411DTXSID50205927
Show more names
Naphthoic Acid Impurity 104Benzopyrene Related Compound 3 (Benzo[a]pyrene-7, 8-Diol)
FWKXMJCJEOUXDE-UHFFFAOYSA-NBDBM50474728DB-318652NS00115935C22355
Database identifiers
- CAS
57303-99-8- PubChem CID
- 42267
- DTXSID
DTXSID50205927- ChEMBL
CHEMBL7790- UNII
- RC3CT9PL2W
- Nikkaji
- J227.612G
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 435
Experimental & physicochemical properties
PolymersOther Classes -> Polycyclic Aromatic Hydrocarbons
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 572.3 · 572.3±23.0 °C(Predicted)
- Density
- 1.473 · 1.473±0.06 g/cm3(Predicted)
- pka
- 9.23 · 9.23±0.30(Predicted)
- EWG's Food Scores
- 1 · 1
Safety & regulation
Hazard information
Hazards SummarySee POLYCYCLIC AROMATIC HYDROCARBONS.
Chemistry & industry
Pharmacology
Metabolism/Metabolites
Benzo[a]pyrene-7,8-diol has known human metabolites that include 4-Oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),3(5),6,9,11,13(21),14,16,18-decaene-6,7-diol and (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(8-hydroxybenzo[a]pyren-7-yl)oxyoxane-2-carboxylic acid.
Applications
UsesBenzo[a]pyrene-7,8-diol is a toxic and carcinogenic metabolite of Benzopyrene (B205800).
Suppliers5 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
VladaChem GmbH+49-7246-3082843 +86-18411632868 · [email protected]
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]
Related reactions
1 records
Compound notes
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