ContaminantDB: Benaxibine

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:29:45 UTC

Update Date

2016-11-09 01:15:51 UTC

Accession Number

CHEM018735

Identification

Common Name

Benaxibine

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-{[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino}benzoate	Generator
4-(D-xylosylamino)Benzoic acid	MeSH
4-(D-xylosylamino)Benzoic acid, sodium salt	MeSH
4-Aminobenzoic acid-N-xyloside	MeSH
4-Aminobenzoic acid-N-xyloside, sodium salt	MeSH
P-(xylosylamino)Benzoic acid	MeSH
Para-aminobenzoic acid-N-D-xyloside	MeSH
Sodium-4-aminobenzoic acid-N-xyloside	MeSH

Chemical Formula

C₁₂H₁₅NO₆

Average Molecular Mass

269.253 g/mol

Monoisotopic Mass

269.090 g/mol

CAS Registry Number

27661-27-4

IUPAC Name

4-{[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino}benzoic acid

Traditional Name

4-{[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino}benzoic acid

SMILES

[H][C@@]1(O)COC([H])(NC2=CC=C(C=C2)C(O)=O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C12H15NO6/c14-8-5-19-11(10(16)9(8)15)13-7-3-1-6(2-4-7)12(17)18/h1-4,8-11,13-16H,5H2,(H,17,18)/t8-,9+,10-,11?/m1/s1

InChI Key

HLDUHCYBUVVDOT-GZBOUJLJSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

N-glycosyl compound
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Aniline or substituted anilines
Phenylalkylamine
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Amino acid or derivatives
Amino acid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Secondary amine
Polyol
Alcohol
Amine
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	26.9 g/L	ALOGPS
logP	-0.67	ALOGPS
logP	-0.68	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	4.69	ChemAxon
pKa (Strongest Basic)	-0.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.25 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	65.21 m³·mol⁻¹	ChemAxon
Polarizability	26.08 Å³	ChemAxon
Number of Rings	2	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	splash10-0fk9-0190000000-a30a4e3f9aab948eff47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0590000000-e6955aa63451545e43b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05g0-5930000000-ad7ffbecace5b5033139	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0790000000-d0dde03892390075a7b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udr-2940000000-27e483a96be653b76ad1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-9800000000-26a99fae059b3a62c757	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

65760

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

Benaxibine (CHEM018735)

Structure for CHEM018735: Benaxibine