Basic information
- CAS
21247-98-3- Standard SMILES
OCc1c2ccccc2c2ccc3cccc4ccc1c2c43- InChIKey
FJQLVOHCPDYIFE-UHFFFAOYSA-N- Molecular formula
- C21H14O
- Average molar mass
- 282.3 g/mol
- Monoisotopic mass
- 282.10446507
Overview
RN given refers to parent cpd
Names & identifiers
- Preferred name
- Benzo(a)pyrene-6-methanol
- IUPAC
- benzo[b]pyren-6-ylmethanol
- English name
- 6-(hydroxymethyl)benzo(a)pyrene
- Molecular formula
- C21H14O
- Molecular weight
- 282.34
Names & synonyms
6-(Hydroxymethyl)benzo[a]pyrene21247-98-36-Hydroxymethylbenzo(a)pyrene6-(Hydroxymethyl)benzo(a)pyreneBENZO(a)PYRENE-6-METHANOL9L76EWQ6Q3DTXSID701754916-Hydroxymethylbenzo[A]PyreneRefChem:1040926-HMBP6-hydroxymethanolbenzo(a)pyreneDTXCID2097982
Show more names
benzo[b]pyren-6-ylmethanolBenzo(a)pyrene, 6-hydroxymethyl-CCRIS 1079BRN 2218844UNII-9L76EWQ6Q3SCHEMBL936443CHEMBL170043FJQLVOHCPDYIFE-UHFFFAOYSA-N
Database identifiers
- CAS
21247-98-3- PubChem CID
- 30544
- DTXSID
DTXSID70175491- ChEMBL
CHEMBL170043- UNII
- 9L76EWQ6Q3
- Nikkaji
- J3.461D
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 418
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 270.5 °C · 270.5°C
- Boiling point
- 384.95 °C · 384.95°C (rough estimate)
- Density
- 1.0771 · 1.0771 (rough estimate)
- refractive index
- 1.488 · 1.4880 (estimate)
- color
- 6 H6 · Pale-yellow crystals from C6H6
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 9 L76EWQ6Q3 · 9L76EWQ6Q3
- Toxicity
- 30 mmol/L · dnd-omi 30 mmol/L CBINA8 31,51,80
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- dnd-omi 30 mmol/L CBINA8 31,51,80
Chemistry & industry
Pharmacology
Metabolism/Metabolites6-hydroxymethylbenzo[a]pyrene has known human metabolites that include 6-Sulfooxymethylbenzo(a)pyrene.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…