ChemFOnt: Showing chemical card for 9-Hydroxybenzo[a]pyrene (CFc000042850)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:35 UTC

Chemfont ID

CFc000042850

Molecule Identification

Common Name

9-Hydroxybenzo[a]pyrene

Definition

9-Hydroxybenzo[a]pyrene, also known as benzo[Def]chrysen-9-ol or 9-hydroxybenzo(a)Pyrene, 3H-labeled, is classified as a member of the Benzopyrenes. Benzopyrenes are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system. 9-Hydroxybenzo[a]pyrene is considered to be practically insoluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
benzo[Def]chrysen-9-ol	ChEMBL, HMDB
9-hydroxybenzo(a)Pyrene, 3H-labeled	HMDB

Chemical Formula

C₂₀H₁₂O

Average Molecular Weight

268.315

Monoisotopic Molecular Weight

268.088815006

IUPAC Name

pentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,3,5,7,9(19),10,12(20),13,15,17-decaen-4-ol

Traditional Name

pentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,3,5,7,9(19),10,12(20),13,15,17-decaen-4-ol

CAS Registry Number

17573-21-6

SMILES

OC1=CC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2C=C1

InChI Identifier

InChI=1S/C20H12O/c21-16-8-6-14-10-15-5-4-12-2-1-3-13-7-9-17(18(14)11-16)20(15)19(12)13/h1-11,21H

InChI Key

OBBBXCAFTKLFGZ-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
Phenanthrol
Phenanthrene
Anthracene
2-naphthol
1-hydroxy-2-unsubstituted benzenoid
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

ortho- and peri-fused polycyclic arene (CHEBI:34512 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062438)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.9e-05 g/L	ALOGPS
logP	6.03	ALOGPS
logP	4.97	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	85.15 m³·mol⁻¹	ChemAxon
Polarizability	30.14 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062438

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

C14556

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

28598

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9-Hydroxybenzo[a]pyrene (CFc000042850)

MOL for CFc000042850 (9-Hydroxybenzo[a]pyrene)

3D MOL for CFc000042850 (9-Hydroxybenzo[a]pyrene)

3D SDF for CFc000042850 (9-Hydroxybenzo[a]pyrene)

3D-SDF for CFc000042850 (9-Hydroxybenzo[a]pyrene)

PDB for CFc000042850 (9-Hydroxybenzo[a]pyrene)

3D PDB for CFc000042850 (9-Hydroxybenzo[a]pyrene)

SMILES for CFc000042850 (9-Hydroxybenzo[a]pyrene)

INCHI for CFc000042850 (9-Hydroxybenzo[a]pyrene)

Structure for CFc000042850 (9-Hydroxybenzo[a]pyrene)

3D Structure for CFc000042850 (9-Hydroxybenzo[a]pyrene)