ContaminantDB: Naphtho(2,3-a)pyrene

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:32:55 UTC

Update Date

2026-04-06 10:27:00 UTC

Accession Number

CHEM007926

Identification

Common Name

Naphtho(2,3-a)pyrene

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
My Exposome Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Naphtho(2,3-a)pyrene	MeSH

Chemical Formula

C₂₄H₁₄

Average Molecular Mass

302.376 g/mol

Monoisotopic Mass

302.110 g/mol

CAS Registry Number

196-42-9

IUPAC Name

hexacyclo[14.6.2.0²,¹¹.0⁴,⁹.0¹³,²³.0²⁰,²⁴]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene

Traditional Name

hexacyclo[14.6.2.0²,¹¹.0⁴,⁹.0¹³,²³.0²⁰,²⁴]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene

SMILES

C1=CC=C2C=C3C(=CC2=C1)C=C1C=CC2=C4C(C=CC3=C14)=CC=C2

InChI Identifier

InChI=1S/C24H14/c1-2-5-18-14-22-20(12-17(18)4-1)13-19-9-8-15-6-3-7-16-10-11-21(22)24(19)23(15)16/h1-14H

InChI Key

AXSJLZJXXUBRBS-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
Tetracene
Chrysene
Phenanthrene
Aromatic hydrocarbon
Polycyclic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.5e-07 g/L	ALOGPS
logP	7.5	ALOGPS
logP	6.26	ChemAxon
logS	-8.9	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	99.62 m³·mol⁻¹	ChemAxon
Polarizability	35.58 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0009000000-b7c1a6096aac40c7af63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0009000000-53c994ead35633f1507c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-0079000000-fe4986d1d0f97ad1220e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-9864fd4b3923e77f0191	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0009000000-9864fd4b3923e77f0191	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0029000000-1fc9b06785bd030c85bd	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

9137

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Naphtho(2,3-a)pyrene (CHEM007926)

Structure for CHEM007926: Naphtho(2,3-a)pyrene