ContaminantDB: 4-Acetamidobenzoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:49:16 UTC

Update Date

2016-11-09 01:15:30 UTC

Accession Number

CHEM016952

Identification

Common Name

4-Acetamidobenzoic acid

Class

Small Molecule

Description

A amidobenzoic acid that consists of benzoic acid bearing an acetamido substituent at position 4.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(Acetylamino)benzoic acid	ChEBI
4-Acetylaminobenzoic acid	ChEBI
4-Carboxyacetanilide	ChEBI
Acedoben	ChEBI
Acedobene	ChEBI
Acedobenum	ChEBI
N-Acetyl-p-aminobenzoic acid	ChEBI
N-Acetyl-paba	ChEBI
p-Acetamidobenzoic acid	ChEBI
p-Acetoaminobenzoic acid	ChEBI
p-Acetylaminobenzoic acid	ChEBI
PARA acetamido benzoIC ACID	ChEBI
4-(Acetylamino)benzoate	Generator
4-Acetylaminobenzoate	Generator
N-Acetyl-p-aminobenzoate	Generator
p-Acetamidobenzoate	Generator
p-Acetoaminobenzoate	Generator
p-Acetylaminobenzoate	Generator
PARA acetamido benzoate	Generator
4-Acetamidobenzoate	Generator
4-Acetamidobenzoic acid, sodium salt	HMDB
Acetyl-p-aminobenzoic acid	HMDB
PACBA	HMDB
Para-acetamidobenzoic acid	HMDB
Fibroderm	HMDB

Chemical Formula

C₉H₉NO₃

Average Molecular Mass

179.173 g/mol

Monoisotopic Mass

179.058 g/mol

CAS Registry Number

556-08-1

IUPAC Name

4-acetamidobenzoic acid

Traditional Name

4-acetamidobenzoic acid

SMILES

CC(=O)NC1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)

InChI Key

QCXJEYYXVJIFCE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids

Alternative Parents

Substituents

Benzoic acid
Benzoyl
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

amidobenzoic acid (CHEBI:46171 )

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	1.36 g/L	ALOGPS
logP	1.14	ALOGPS
logP	0.87	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.16	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	48.18 m³·mol⁻¹	ChemAxon
Polarizability	17.82 Å³	ChemAxon
Number of Rings	1	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	splash10-01pc-3900000000-d002c6f3de57074a6091	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 (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0900000000-a78b22d35c0ec77adbc3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-bc75acfdd9ed91a9dcee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-1900000000-508eea2d56b6838dd8be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-02232e77714da553eeaa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003i-0900000000-96d3ce1dd752d763dad8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-2900000000-28df050afb5d81087253	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-a6d72ec4ff11d115dcec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-2900000000-7a007dedbf142d009587	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0v4l-9500000000-81cc09d1afeb94c927ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004r-1900000000-bed4c7c45b2edddd7334	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-3900000000-8eaf163b65f6d24a8781	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-691e0ddf06d7b382ae8e	Spectrum