ContaminantDB: Benalaxyl

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:38:22 UTC

Update Date

2016-11-09 01:13:44 UTC

Accession Number

CHEM008112

Identification

Common Name

Benalaxyl

Class

Small Molecule

Description

An alanine derivative that is the N-phenylacetyl derivative of methyl N-(2,6-dimethylphenyl)alaninate

Contaminant Sources

My Exposome Chemicals
Suspected Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninic acid	HMDB
Benalaxyl, (D)-isomer	HMDB
Benalaxyl, (L)-isomer	HMDB
Methyl N-phenylacetyl-N-2,6-xylylalaninate	HMDB
Methyl 2-[N-(2,6-dimethylphenyl)-2-phenylacetamido]propanoic acid	HMDB
Benalaxyl	MeSH

Chemical Formula

C₂₀H₂₃NO₃

Average Molecular Mass

325.408 g/mol

Monoisotopic Mass

325.168 g/mol

CAS Registry Number

71626-11-4

IUPAC Name

methyl 2-[N-(2,6-dimethylphenyl)-2-phenylacetamido]propanoate

Traditional Name

galben

SMILES

COC(=O)C(C)N(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C

InChI Identifier

InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3

InChI Key

CJPQIRJHIZUAQP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Alanine or derivatives
Phenylacetamide
Anilide
M-xylene
Xylene
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Methyl ester
Carboxylic acid ester
Carboxamide group
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

methyl ester (CHEBI:82777 )
aromatic amide (CHEBI:82777 )
alanine derivative (CHEBI:82777 )
carboxamide (CHEBI:82777 )
Amide fungicides (C10929 )

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	0.01 g/L	ALOGPS
logP	3.12	ALOGPS
logP	4.13	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	94.19 m³·mol⁻¹	ChemAxon
Polarizability	34.84 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-6590000000-449d8bc3cbf06f22ca8a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-052f-0190000000-c6f2710e278602e05510	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0002-2930000000-ae6ed54d832f682bb4da	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-006y-6900000000-137a181209f2c9225b8f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0002-2940000000-d83d6a2942ae5b4ab03f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0005-4900000000-b800b9f59b21fce5c3b1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0005-4900000000-3da8ff6adeeaf773847d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-052f-0190000000-d3b396efa54656af9720	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0006-9700000000-767a3ca211e0e7628f4f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0007-8900000000-39ec7bbaa5e1d4bcc091	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0006-0090000000-cd5877bd0a0a05c2a508	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0006-7900000000-1a9a5e75896316041d12	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0005-3961000000-3393871074125725c368	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-052f-0192000000-3ef6a950c6e15395e17a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-006y-6900000000-ffcb31dd5fc9239c47dc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-006w-4900000000-67e3fc5482e1f30418c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1279000000-ecfd773704c2dc87e2bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00mo-9762000000-c2919b8688de41c42139	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-7900000000-65619507ba26f3afb6c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0059000000-d8a039ccbb08df764475	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fu-2494000000-cb22e38c1fe6e86cdbd4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-062i-7920000000-f9aa400537fb31c61816	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-016s-1594000000-93960646cbf67fd6b7ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0920000000-4d0e032401d732264480	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-6900000000-4afbadef12133b4e62c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0977000000-de6e2d3c40abbd4675f4	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

HMDB0248940

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

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.

Benalaxyl (CHEM008112)

Structure for CHEM008112: Benalaxyl