ContaminantDB: Bentiromide sodium

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:45:47 UTC

Update Date

2016-11-09 01:15:55 UTC

Accession Number

CHEM019022

Identification

Common Name

Bentiromide sodium

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
Sodium 4-[(2S)-2-[(4-carboxyphenyl)carbamoyl]-2-{[hydroxy(phenyl)methylidene]amino}ethyl]benzen-1-olic acid	Generator
Benzoyl-tyrosyl-paba	MeSH
N-Benzoyl-L-tyrosyl-paba	MeSH
PABA-peptide	MeSH
N-Benzoyl-L-tyrosyl-P-aminobenzoic acid	MeSH
Bentiromide	MeSH

Chemical Formula

C₂₃H₁₉N₂NaO₅

Average Molecular Mass

426.404 g/mol

Monoisotopic Mass

426.119 g/mol

CAS Registry Number

41748-47-4

IUPAC Name

sodium 4-[(2S)-2-[(4-carboxyphenyl)carbamoyl]-2-{[hydroxy(phenyl)methylidene]amino}ethyl]benzen-1-olate

Traditional Name

sodium 4-[(2S)-2-[(4-carboxyphenyl)carbamoyl]-2-{[hydroxy(phenyl)methylidene]amino}ethyl]benzenolate

SMILES

[Na+].[H][C@@](CC1=CC=C([O-])C=C1)(N=C(O)C1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C23H20N2O5.Na/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30;/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30);/q;+1/p-1/t20-;/m0./s1

InChI Key

HEJYVLSWQWPKPQ-BDQAORGHSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
Acylaminobenzoic acid or derivatives
N-acyl-alpha amino acid or derivatives
Hippuric acid or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Benzamide
Benzoic acid or derivatives
Benzoic acid
Anilide
Benzoyl
N-arylamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Fatty amide
Fatty acyl
Monocyclic benzene moiety
Carboxamide group
Carboxylic acid salt
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Organic alkali metal salt
Organic zwitterion
Organic salt
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic sodium salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen 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	0.0087 g/L	ALOGPS
logP	3.36	ALOGPS
logP	4.36	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.16	ChemAxon
pKa (Strongest Basic)	1.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.05 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	123.82 m³·mol⁻¹	ChemAxon
Polarizability	41.5 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a70-0739400000-5a26f749c5fb6e4a8b7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0770-0921000000-af6a2e204d9979b34da3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-1910000000-54460ca981905cd9a9f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002r-0159500000-725a62c95da41e93f4d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0550-3595100000-d5e46b7675925120ed1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-6900000000-5e48cfcb9f7b0ac6691f	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

16211254

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

Bentiromide sodium (CHEM019022)

Structure for CHEM019022: Bentiromide sodium