ContaminantDB: Cetraxate hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:45:21 UTC

Update Date

2026-04-03 20:06:45 UTC

Accession Number

CHEM019008

Identification

Common Name

Cetraxate hydrochloride

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
Neuer	Kegg
3-{4-[(1R,4R)-4-(aminomethyl)cyclohexanecarbonyloxy]phenyl}propanoate hydrochloride	Generator

Chemical Formula

C₁₇H₂₄ClNO₄

Average Molecular Mass

341.830 g/mol

Monoisotopic Mass

341.139 g/mol

CAS Registry Number

27724-96-5

IUPAC Name

3-{4-[(1r,4r)-4-(aminomethyl)cyclohexanecarbonyloxy]phenyl}propanoic acid hydrochloride

Traditional Name

neuer hydrochloride

SMILES

Cl.[H][C@]1(CN)CC[C@@]([H])(CC1)C(=O)OC1=CC=C(CCC(O)=O)C=C1

InChI Identifier

InChI=1S/C17H23NO4.ClH/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20;/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20);1H/t13-,14-;

InChI Key

USROQQUKEBHOFF-SKKCDYJJSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Phenol ester
Phenoxy compound
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Amino acid or derivatives
Carboxylic acid ester
Amino acid
Carboxylic acid
Carboxylic acid derivative
Primary amine
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Amine
Carbonyl group
Organic nitrogen compound
Hydrochloride
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	0.032 g/L	ALOGPS
logP	0.23	ALOGPS
logP	0.33	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	10.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.62 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	82.36 m³·mol⁻¹	ChemAxon
Polarizability	34.22 Å³	ChemAxon
Number of Rings	2	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	splash10-0006-0009000000-0a6be1c263bf7bfb3bc8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0009000000-0a6be1c263bf7bfb3bc8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0009000000-0a6be1c263bf7bfb3bc8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-cbfde8793ed15ce4cf5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0009000000-cbfde8793ed15ce4cf5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0009000000-cbfde8793ed15ce4cf5f	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

Not Available

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

Cetraxate hydrochloride (CHEM019008)

Structure for CHEM019008: Cetraxate hydrochloride