ContaminantDB: 2-Aminobenzamide

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:49:30 UTC

Update Date

2016-11-09 01:15:12 UTC

Accession Number

CHEM015375

Identification

Common Name

2-Aminobenzamide

Class

Small Molecule

Description

Acetaldehyde scavenger for polyethylene beverage bottles.

Contaminant Sources

FooDB Chemicals
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-amino-Benzamideanthranilamide	ChEMBL, HMDB
2-amino-Benzamide	HMDB
2-Carbamoylaniline	HMDB
2-Carbamoylaniline, anthranilimidic acid	HMDB
Aminobenzamide	HMDB
Anthranilamide	HMDB
Anthranilic acid amide	HMDB
Anthranilimidic acid	HMDB
Benzoic acid, 2-amino-, amide	HMDB
O-amino-Benzamide	HMDB
O-Aminobenzamide	HMDB
ortho-Aminobenzamide	MeSH, HMDB
2-Aminobenzene-1-carboximidate	Generator
2-Aminobenzamide	MeSH

Chemical Formula

C₇H₈N₂O

Average Molecular Mass

136.151 g/mol

Monoisotopic Mass

136.064 g/mol

CAS Registry Number

88-68-6

IUPAC Name

2-aminobenzamide

Traditional Name

benzamide, 2-amino-

SMILES

NC(=O)C1=CC=CC=C1N

InChI Identifier

InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)

InChI Key

PXBFMLJZNCDSMP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anthranilamides. These are aromatic compound containing a benzene carboxamide moiety that carries an amine group at the 2-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Anthranilamides

Alternative Parents

Substituents

Anthranilamide
Aminobenzamide
Aminobenzoic acid or derivatives
2-aminobenzamide
Benzoyl
Aniline or substituted anilines
Vinylogous amide
Amino acid or derivatives
Carboxamide group
Primary carboxylic acid amide
Carboxylic acid derivative
Amine
Organooxygen compound
Organonitrogen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	1.74 g/L	ALOGPS
logP	-0.3	ALOGPS
logP	0.64	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	14.96	ChemAxon
pKa (Strongest Basic)	2.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.11 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	39.84 m³·mol⁻¹	ChemAxon
Polarizability	13.7 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ri-6900000000-7fd460f6fbd50a17a79a	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
LC-MS/MS	LC-MS/MS Spectrum - QqQ 8V, positive	splash10-00di-0900000000-f318efb60aadad2062d0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 9V, positive	splash10-00di-1900000000-58a5c074150061993d56	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 10V, positive	splash10-00di-2900000000-f26b10141fe6fcf6d479	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 11V, positive	splash10-00di-4900000000-708861f3d339fd06ee47	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 12V, positive	splash10-00dl-8900000000-9eab0fafa0578c0e4276	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 13V, positive	splash10-006x-9500000000-9e10cdb12801faf6d450	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 14V, positive	splash10-0006-9300000000-ed5f59e7f7af342812c4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 15V, positive	splash10-0006-9200000000-fdaabfff8a33ae1e8ef4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 16V, positive	splash10-0006-9100000000-7ffbd75b2404aeadfa40	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 17V, positive	splash10-01ox-9100000000-5a48a6d92c9656019a73	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 18V, positive	splash10-01ox-9000000000-0df19171543832ba220e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 19V, positive	splash10-03dl-9000000000-0d8263e9e91e8dea149b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 20V, positive	splash10-03dl-9000000000-d3d4648b285f5123f1e9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 2V, positive	splash10-000i-0900000000-4b5ca613a9de8a704c34	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 3V, positive	splash10-000i-0900000000-07b3679f43301bc9d680	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 4V, positive	splash10-000i-0900000000-969ab3101013136277f4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 5V, positive	splash10-000i-0900000000-92ff5221f65f94bff4b0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 6V, positive	splash10-00dr-0900000000-c4a56db5d1a08b6e3cb1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 7V, positive	splash10-00di-0900000000-ee069ffbb280028df479	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-0900000000-432d94f266b96ff61f09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-3900000000-72828912accbdb31c859	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0umi-9300000000-f8951f5a2c760727b229	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-2900000000-5000aed13c0cb97f9170	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-9600000000-fbb84ee0917c1819bff4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-3f325f8b15df0f6406fa	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

HMDB0033947

FooDB ID

FDB012155

Phenol Explorer ID

Not Available

KNApSAcK ID

C00055074

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

2AE

Wikipedia Link

Not Available

Chemspider ID

10298355

ChEBI ID

Not Available

PubChem Compound ID

6942

Kegg Compound ID

C17512

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-Aminobenzamide (CHEM015375)

Structure for CHEM015375: 2-Aminobenzamide