ChemFOnt: Showing chemical card for Benzo[a]pyrene (CFc000042881)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:38 UTC

Chemfont ID

CFc000042881

Molecule Identification

Common Name

Benzo[a]pyrene

Definition

1503

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(b(a)p)	ChEBI
3,4-Benzopyrene	ChEBI
3,4-Benzpyrene	ChEBI
3,4-BP	ChEBI
Benzo(a)pyrene	ChEBI
Benzo[def]chrysene	ChEBI
Benzpyrene	ChEBI
BP	ChEBI
3,4 Benzpyrene	HMDB
3,4 Benzopyrene	HMDB

Chemical Formula

C₂₀H₁₂

Average Molecular Weight

252.3093

Monoisotopic Molecular Weight

252.093900384

IUPAC Name

pentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene

Traditional Name

pentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene

CAS Registry Number

50-32-8

SMILES

C1=CC=C2C(=C1)C=C1C=CC3=CC=CC4=CC=C2C1=C34

InChI Identifier

InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H

InChI Key

FMMWHPNWAFZXNH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Benzo-a-pyrene
Chrysene
Phenanthrene
Anthracene
Aromatic hydrocarbon
Polycyclic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

ortho- and peri-fused polycyclic arene (CHEBI:29865 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0062469)

Source

Exogenous

Exogenous (HMDB: HMDB0062469)

Process

Not Available

Role

Biological role

Carcinogenic agent (HMDB: HMDB0062469)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.2e-06 g/L	ALOGPS
logP	6.39	ALOGPS
logP	5.27	ChemAxon
logS	-8.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	83.17 m³·mol⁻¹	ChemAxon
Polarizability	29.09 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062469

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C07535

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Benzo(a)pyrene

METLIN ID

Not Available

PubChem Compound

2336

PDB ID

Not Available

ChEBI ID

29865

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Benzo[a]pyrene (CFc000042881)

MOL for CFc000042881 (Benzo[a]pyrene)

3D MOL for CFc000042881 (Benzo[a]pyrene)

3D SDF for CFc000042881 (Benzo[a]pyrene)

3D-SDF for CFc000042881 (Benzo[a]pyrene)

PDB for CFc000042881 (Benzo[a]pyrene)

3D PDB for CFc000042881 (Benzo[a]pyrene)

SMILES for CFc000042881 (Benzo[a]pyrene)

INCHI for CFc000042881 (Benzo[a]pyrene)

Structure for CFc000042881 (Benzo[a]pyrene)

3D Structure for CFc000042881 (Benzo[a]pyrene)