ChemFOnt: Showing chemical card for 9-Hydroxybenzo[a]pyrene-4,5-oxide (CFc000042851)

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

CFc000042851

Molecule Identification

Common Name

9-Hydroxybenzo[a]pyrene-4,5-oxide

Definition

9-Hydroxybenzo[a]pyrene-4,5-oxide is also known as 9-OH-BaP-4,5-oxide. 9-Hydroxybenzo[a]pyrene-4,5-oxide is considered to be practically insoluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9-Hydroxybenzo[a]pyrene-4,5-epoxide	Kegg
9-hydroxybenzo(a)Pyrene-4,5-epoxide	HMDB
9-hydroxybenzo(a)Pyrene-4,5-oxide	HMDB
9-OH-BaP-4,5-oxide	HMDB

Chemical Formula

C₂₀H₁₂O₂

Average Molecular Weight

284.314

Monoisotopic Molecular Weight

284.083729626

IUPAC Name

18-oxahexacyclo[10.7.2.0^{3,8}.0^{9,20}.0^{16,21}.0^{17,19}]henicosa-1(20),2,4,6,8,10,12(21),13,15-nonaen-6-ol

Traditional Name

18-oxahexacyclo[10.7.2.0^{3,8}.0^{9,20}.0^{16,21}.0^{17,19}]henicosa-1(20),2,4,6,8,10,12(21),13,15-nonaen-6-ol

CAS Registry Number

61133-85-5

SMILES

OC1=CC2=C3C=CC4=C5C(=CC=C4)C4OC4C(C=C2C=C1)=C35

InChI Identifier

InChI=1S/C20H12O2/c21-12-6-4-11-8-16-18-13(15(11)9-12)7-5-10-2-1-3-14(17(10)18)19-20(16)22-19/h1-9,19-21H

InChI Key

QMJJLPWCBGOGAF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chrysenes. Chrysenes are compounds containing the polyaromatic chrysene moiety, which consists of a benzene ring fused to a phenanthrene ring system to form Benzo[a]phenanthrene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Chrysenes

Direct Parent

Chrysenes

Alternative Parents

Substituents

Chrysene
Phenanthrol
2-naphthol
Naphthalene
1-hydroxy-2-unsubstituted benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

carbopolycyclic compound (CHEBI:34513 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062439)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00035 g/L	ALOGPS
logP	4.62	ALOGPS
logP	4.21	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	84.88 m³·mol⁻¹	ChemAxon
Polarizability	30.89 Å³	ChemAxon
Number of Rings	6	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

HMDB0062439

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

C14854

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

115064

PDB ID

Not Available

ChEBI ID

34513

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9-Hydroxybenzo[a]pyrene-4,5-oxide (CFc000042851)

MOL for CFc000042851 (9-Hydroxybenzo[a]pyrene-4,5-oxide)

3D MOL for CFc000042851 (9-Hydroxybenzo[a]pyrene-4,5-oxide)

3D SDF for CFc000042851 (9-Hydroxybenzo[a]pyrene-4,5-oxide)

3D-SDF for CFc000042851 (9-Hydroxybenzo[a]pyrene-4,5-oxide)

PDB for CFc000042851 (9-Hydroxybenzo[a]pyrene-4,5-oxide)

3D PDB for CFc000042851 (9-Hydroxybenzo[a]pyrene-4,5-oxide)

SMILES for CFc000042851 (9-Hydroxybenzo[a]pyrene-4,5-oxide)

INCHI for CFc000042851 (9-Hydroxybenzo[a]pyrene-4,5-oxide)

Structure for CFc000042851 (9-Hydroxybenzo[a]pyrene-4,5-oxide)

3D Structure for CFc000042851 (9-Hydroxybenzo[a]pyrene-4,5-oxide)