ContaminantDB: 4-aminobenzoate

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:47:24 UTC

Update Date

2016-11-09 01:22:35 UTC

Accession Number

CHEM042016

Identification

Common Name

4-aminobenzoate

Class

Small Molecule

Description

An aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
4-Aminobenzoic acid, ion(1-)	ChEBI
p-Aminobenzoate	ChEBI
4-Aminobenzoate, ion(1-)	Generator
p-Aminobenzoic acid	Generator
4-Aminobenzoic acid	Generator
4 Aminobenzoate	MeSH
4 Aminobenzoates	MeSH
4-Aminobenzoates	MeSH
p Aminobenzoate	MeSH
p Aminobenzoates	MeSH
p-Aminobenzoates	MeSH
Para aminobenzoate	MeSH
Para aminobenzoates	MeSH
Para-aminobenzoate	MeSH
Para-aminobenzoates	MeSH

Chemical Formula

C₇H₆NO₂

Average Molecular Mass

136.128 g/mol

Monoisotopic Mass

136.040 g/mol

CAS Registry Number

Not Available

IUPAC Name

4-aminobenzoate

Traditional Name

p-aminobenzoate

SMILES

NC1=CC=C(C=C1)C([O-])=O

InChI Identifier

InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1

InChI Key

ALYNCZNDIQEVRV-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Aminobenzoic acids

Alternative Parents

Substituents

Aminobenzoic acid
Benzoic acid
Benzoyl
Aniline or substituted anilines
Amino acid or derivatives
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Primary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic anion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aminobenzoate (CHEBI:17836 )
aromatic amino-acid anion (CHEBI:17836 )
a small molecule (P-AMINO-BENZOATE )

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	26.9 g/L	ALOGPS
logP	0.07	ALOGPS
logP	0.8	ChemAxon
logS	-0.76	ALOGPS
pKa (Strongest Acidic)	4.77	ChemAxon
pKa (Strongest Basic)	2.69	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.15 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.85 m³·mol⁻¹	ChemAxon
Polarizability	12.98 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-6d3807f8e1b951cd127e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004r-1900000000-50c6da552d26059f8c35	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01t9-6900000000-bde7daded4b11a86eda9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-a49b8837484e654b4c6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-accd85a9e6ebebfe4331	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9200000000-453c2c720f3db496b201	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

HMDB0304171

FooDB ID

FDB030487

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

4710

ChEBI ID

17836

PubChem Compound ID

4876

Kegg Compound ID

Not Available

YMDB ID

YMDB01087

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

4-aminobenzoate (CHEM042016)

Structure for CHEM042016: 4-aminobenzoate