ContaminantDB: naphthoic acid

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:10:27 UTC

Update Date

2016-11-09 01:22:47 UTC

Accession Number

CHEM042765

Identification

Common Name

naphthoic acid

Class

Small Molecule

Description

A naphthoic acid carrying a carboxy group at position 1.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Carboxynaphthalene	ChEBI
1-Naphthalenecarboxylic acid	ChEBI
alpha-Naphthoic acid	ChEBI
1-Naphthalenecarboxylate	Generator
a-Naphthoate	Generator
a-Naphthoic acid	Generator
alpha-Naphthoate	Generator
Α-naphthoate	Generator
Α-naphthoic acid	Generator
1-Naphthoate	Generator
Naphthoic acid	MeSH
1-Naphthoic acid, calcium salt	MeSH
1-Naphthoic acid, sodium salt	MeSH

Chemical Formula

C₁₁H₈O₂

Average Molecular Mass

172.180 g/mol

Monoisotopic Mass

172.052 g/mol

CAS Registry Number

86-55-5

IUPAC Name

naphthalene-1-carboxylic acid

Traditional Name

naphthoic acid

SMILES

OC(=O)C1=C2C=CC=CC2=CC=C1

InChI Identifier

InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)

InChI Key

LNETULKMXZVUST-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalenecarboxylic acids and derivatives

Direct Parent

Naphthalenecarboxylic acids

Alternative Parents

Substituents

1-naphthalenecarboxylic acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

naphthoic acid (CHEBI:36466 )

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	0.51 g/L	ALOGPS
logP	2.79	ALOGPS
logP	2.62	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	49.76 m³·mol⁻¹	ChemAxon
Polarizability	17.66 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-0900000000-fcec5431285e34953681	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-0900000000-7f1ff4f8b978027a33c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-a3ff17aeca9aff8a1d0e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pdi-0900000000-f32ed94dda3907a01787	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-f5a096e3c6a00edde189	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-0900000000-4f9b9bfb79588b44317d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0900000000-da99ef9232a9be408b4a	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

HMDB0061284

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

C00019348

BiGG ID

Not Available

BioCyc ID

CPD-7615

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

36466

PubChem Compound ID

6847

Kegg Compound ID

C14091

YMDB ID

Not Available

ECMDB ID

M2MDB004906

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23178176

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24033877

naphthoic acid (CHEM042765)

Structure for CHEM042765: naphthoic acid