ContaminantDB: 3,5-bis(acetylamino)benzoic acid

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:39:14 UTC

Update Date

2016-11-09 01:23:24 UTC

Accession Number

CHEM045751

Identification

Common Name

3,5-bis(acetylamino)benzoic acid

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
3,5-Diacetamidobenzoate	Generator
3,5-Diacetamidobenzoic acid monosodium salt	MeSH
Deiodinated sodium diatrizoate	MeSH

Chemical Formula

C₁₁H₁₂N₂O₄

Average Molecular Mass

236.227 g/mol

Monoisotopic Mass

236.080 g/mol

CAS Registry Number

7743-39-7

IUPAC Name

3,5-bis[(1-hydroxyethylidene)amino]benzoic acid

Traditional Name

3,5-bis[(1-hydroxyethylidene)amino]benzoic acid

SMILES

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

InChI Identifier

InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17)

InChI Key

GEDTXYBZWNEYAB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
Acetanilide
Benzoic acid
N-acetylarylamine
Anilide
Benzoyl
N-arylamide
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	0.22 g/L	ALOGPS
logP	0.61	ALOGPS
logP	1.56	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.56	ChemAxon
pKa (Strongest Basic)	0.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	102.48 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.55 m³·mol⁻¹	ChemAxon
Polarizability	23.66 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00ko-0590000000-702e137e74fb3b243afc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00mo-0940000000-d35294ffefc6fad23eb0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-005d-1900000000-40cc738c4b70a9a50fc0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000l-0590000000-fd82d6244d9ea6c7ffec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0920000000-b31b5a97e8e6fc8d93b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-0900000000-7f5cd1228722917a3bfe	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

Not Available

FooDB ID

Not Available

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

49351

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

3,5-bis(acetylamino)benzoic acid (CHEM045751)

Structure for CHEM045751: 3,5-bis(acetylamino)benzoic acid