ContaminantDB: metabolite MET-42 of Penthoxamid

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:53:40 UTC

Update Date

2016-11-09 01:22:55 UTC

Accession Number

CHEM043424

Identification

Common Name

metabolite MET-42 of Penthoxamid

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(2-Ethoxyethyl)(2-methyl-1-phenylprop-1-en-1-yl)carbamoyl]methanesulfonate	Generator
[(2-Ethoxyethyl)(2-methyl-1-phenylprop-1-en-1-yl)carbamoyl]methanesulphonate	Generator
[(2-Ethoxyethyl)(2-methyl-1-phenylprop-1-en-1-yl)carbamoyl]methanesulphonic acid	Generator

Chemical Formula

C₁₆H₂₃NO₅S

Average Molecular Mass

341.420 g/mol

Monoisotopic Mass

341.130 g/mol

CAS Registry Number

Not Available

IUPAC Name

[(2-ethoxyethyl)(2-methyl-1-phenylprop-1-en-1-yl)carbamoyl]methanesulfonic acid

Traditional Name

[(2-ethoxyethyl)(2-methyl-1-phenylprop-1-en-1-yl)carbamoyl]methanesulfonic acid

SMILES

CCOCCN(C(=O)CS(O)(=O)=O)C(=C(C)C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H23NO5S/c1-4-22-11-10-17(15(18)12-23(19,20)21)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3,(H,19,20,21)

InChI Key

GYARHYFRNLPDTJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Tertiary carboxylic acid amide
Alkanesulfonic acid
Carboxamide group
Ether
Carboxylic acid derivative
Dialkyl ether
Carbonyl group
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen 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	0.14 g/L	ALOGPS
logP	1.25	ALOGPS
logP	1.5	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-0.66	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	89.73 m³·mol⁻¹	ChemAxon
Polarizability	34.9 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	splash10-0006-0049000000-fd79b45ad0e5bb726adc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-5963000000-35c3ec9b53a8288d0c11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-008c-4910000000-c1990daac4772a9eab9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000x-7019000000-3d927273d6ef6b1d2213	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001l-9022000000-4f94ea59f6d1e4bd3d79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000w-9840000000-8540d6799c3807ae5471	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

71751546

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

metabolite MET-42 of Penthoxamid (CHEM043424)

Structure for CHEM043424: metabolite MET-42 of Penthoxamid