ContaminantDB: 1-Naphthaleneacetic acid

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:28:45 UTC

Update Date

2016-11-09 01:15:23 UTC

Accession Number

CHEM016358

Identification

Common Name

1-Naphthaleneacetic acid

Class

Small Molecule

Description

A naphthylacetic acid substituted by a carboxymethyl group at position 1.

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
(Naphthalen-1-yl)acetic acid	ChEBI
1-Naphthylacetic acid	ChEBI
alpha-NAA	ChEBI
alpha-Naphthaleneacetic acid	ChEBI
NAA	ChEBI
NAPHTHALEN-1-yl-acetIC ACID	ChEBI
Naphthalene-1-acetic acid	ChEBI
alpha-Naphthylacetic acid	Kegg
(Naphthalen-1-yl)acetate	Generator
1-Naphthylacetate	Generator
a-NAA	Generator
Α-naa	Generator
a-Naphthaleneacetate	Generator
a-Naphthaleneacetic acid	Generator
alpha-Naphthaleneacetate	Generator
Α-naphthaleneacetate	Generator
Α-naphthaleneacetic acid	Generator
NAPHTHALEN-1-yl-acetate	Generator
Naphthalene-1-acetate	Generator
a-Naphthylacetate	Generator
a-Naphthylacetic acid	Generator
alpha-Naphthylacetate	Generator
Α-naphthylacetate	Generator
Α-naphthylacetic acid	Generator
1-Naphthaleneacetate	Generator
(1-Naphthyl)acetic acid, bsi, iso	HMDB
1-NAA	HMDB
2-(alpha-Naphthyl)ethanoic acid	HMDB
Fruitone N	HMDB
Phyomone	HMDB
Planofix	HMDB
Tre-hold	HMDB
1-Naphthaleneacetic acid, ammonium salt	HMDB
1-Naphthaleneacetic acid, potassium salt	HMDB
1-Naphthaleneacetic acid, sodium salt	HMDB
Galle-donau	HMDB
2-(1-Naphthyl)acetic acid	HMDB
2-(Naphthalen-1-yl)acetic acid	HMDB
Potassium 1-naphthaleneacetate	HMDB
Sodium 1-naphthaleneacetate	HMDB
1-Naphthaleneacetic acid	ChEBI

Chemical Formula

C₁₂H₁₀O₂

Average Molecular Mass

186.207 g/mol

Monoisotopic Mass

186.068 g/mol

CAS Registry Number

86-87-3

IUPAC Name

2-(naphthalen-1-yl)acetic acid

Traditional Name

plucker

SMILES

OC(=O)CC1=C2C=CC=CC2=CC=C1

InChI Identifier

InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)

InChI Key

PRPINYUDVPFIRX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Monocarboxylic acid or derivatives
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

naphthylacetic acid (CHEBI:32918 )
Auxins (C13014 )

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	0.11 g/L	ALOGPS
logP	2.97	ALOGPS
logP	2.6	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.75	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	2	ChemAxon
Refractivity	53.82 m³·mol⁻¹	ChemAxon
Polarizability	19.42 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-0900000000-217de62c6bdb645dae35	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-1900000000-782f3a027c45e64394b3	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-0900000000-217de62c6bdb645dae35	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-1900000000-782f3a027c45e64394b3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0900000000-b2d7fccbd30cb458042c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0006-4900000000-61aa1017aa8bebaf379a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0900000000-7120093ba4bbf767a44c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-0900000000-6cb2846bdf5a8ff0ae2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-1900000000-e7c306f143bdff24d139	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000l-0900000000-d15319af97ab9db3a9fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-0900000000-789eede2b113302ceded	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-0900000000-d12c6543cee99c510a52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000l-0900000000-d2dea070830ade89485a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-65cd63299af3690ebab9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0900000000-3a8679ed148be31b9a94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000l-0900000000-72713f05dba606ad6304	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-ff59d913e74c5b78f6aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-2fa0469c8d57cb196153	Spectrum