ContaminantDB: 2-Naphthoxyacetic acid

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:38:37 UTC

Update Date

2016-11-09 01:15:40 UTC

Accession Number

CHEM017788

Identification

Common Name

2-Naphthoxyacetic acid

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
(2-Naphthyloxy)acetic acid	ChEBI
(beta-Naphthalenyloxy)acetic acid	ChEBI
2-Naphthoxyacetic acid	ChEBI
2-NOXA	ChEBI
beta-Naphthoxyacetic acid	ChEBI
beta-Naphthyloxyacetic acid	ChEBI
NOXA	ChEBI
O-(2-Naphthyl)glycolic acid	ChEBI
(2-Naphthyloxy)acetate	Generator
(b-Naphthalenyloxy)acetate	Generator
(b-Naphthalenyloxy)acetic acid	Generator
(beta-Naphthalenyloxy)acetate	Generator
(Β-naphthalenyloxy)acetate	Generator
(Β-naphthalenyloxy)acetic acid	Generator
2-Naphthoxyacetate	Generator
b-Naphthoxyacetate	Generator
b-Naphthoxyacetic acid	Generator
beta-Naphthoxyacetate	Generator
Β-naphthoxyacetate	Generator
Β-naphthoxyacetic acid	Generator
b-Naphthyloxyacetate	Generator
b-Naphthyloxyacetic acid	Generator
beta-Naphthyloxyacetate	Generator
Β-naphthyloxyacetate	Generator
Β-naphthyloxyacetic acid	Generator
O-(2-Naphthyl)glycolate	Generator
(2-Naphthalenyloxy)acetate	Generator
(2-Naphthalenyloxy)-acetic acid	HMDB
(2-Naphthloxy)acetic acid	HMDB
(2-Naphthoxy)acetic acid	HMDB
(2-Naphthyloxy)-acetic acid	HMDB
(2-Naphthyloxy)acetic acid, 8ci, bsi, iso	HMDB
(b-Naphthyloxy)acetic acid	HMDB
(Naphthalen-2-yloxy)acetic acid	HMDB
2-(2-Naphthalenyloxy)-acetic acid	HMDB
2-Naphthalenoxyacetic acid	HMDB
2-Naphthyloxyacetic acid	HMDB
Betapal	HMDB
Betokson	HMDB
Betoxon	HMDB
Glycollic acid 2-naphthyl ether	HMDB
Naphthoxyacetic acid	HMDB
Naphthyloxyacetic acid	HMDB
2-Naphthyloxyacetate	HMDB
(2-Naphthalenyloxy)acetic acid	ChEBI

Chemical Formula

C₁₂H₁₀O₃

Average Molecular Mass

202.206 g/mol

Monoisotopic Mass

202.063 g/mol

CAS Registry Number

120-23-0

IUPAC Name

2-(naphthalen-2-yloxy)acetic acid

Traditional Name

NOXA

SMILES

OC(=O)COC1=CC2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)

InChI Key

RZCJYMOBWVJQGV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxyacetic acid derivatives

Direct Parent

Phenoxyacetic acid derivatives

Alternative Parents

Substituents

Phenoxyacetate
Naphthalene
Alkyl aryl ether
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

naphthyloxyacetic acid (CHEBI:50397 )
Auxins (C18750 )

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	0.19 g/L	ALOGPS
logP	2.73	ALOGPS
logP	2.28	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	55.06 m³·mol⁻¹	ChemAxon
Polarizability	20.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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	splash10-0f96-3920000000-ccdbee21002ca02f4246	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-05g0-9320000000-646320296a1b280b171c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0006-0900000000-61eabcda23b463ad061d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0006-0900000000-5bbf9a8480a61fb64e03	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0006-0900000000-06571e3058d2bc21999e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0006-0900000000-5aba815137bf69b1b1e8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0006-0900000000-68f706ae6972f25a5122	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0006-0900000000-ca00c881f5399afe1563	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-014l-0900000000-75f44afa28d921ca5cb1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-014i-0900000000-f041394d8d4d914d3446	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-014i-0900000000-091fbafe7a367e7d1157	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0a4i-0900000000-2514bcb97b9314444579	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0a4i-0900000000-24430b46ba77c90bda89	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0a6r-0900000000-f14611a76141d4eb863f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0a6r-0900000000-4b7de02a93662ea2ae5e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-056r-0900000000-5edc07e9bfe1cc861e47	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-056r-0900000000-2234d1a9080af9c9634a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-056r-2900000000-c68a8572916b79c4dbe4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004i-6900000000-30c42234e0c6eb9227d1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004i-9500000000-9e6ecc182a8f0eb11737	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Positive	splash10-056r-1900000000-9b817a982147f7bcd1a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0190000000-0e40b1466283a809723d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1690000000-99c9603246b080dc1e9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-1900000000-88a3e50fb82bcb75770a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0190000000-6eb32417b0d0d230e1f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0590000000-5a54312c8400b26cdcc4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-6b6291a472fc51564585	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

HMDB0032706

FooDB ID

FDB010667

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

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

2-Naphthoxyacetic acid (CHEM017788)

Structure for CHEM017788: 2-Naphthoxyacetic acid