ContaminantDB: LINALYL HEXANOATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:12:27 UTC

Update Date

2016-11-09 01:09:42 UTC

Accession Number

CHEM006322

Identification

Common Name

LINALYL HEXANOATE

Class

Small Molecule

Description

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
IARC Carcinogens Group 2B

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
MAA	ChEBI
MeAsO(OH)2	ChEBI
Methanearsonic acid	ChEBI
Monomethylarsonic acid	ChEBI
Methylarsonic acid	Kegg
Methanearsonate	Generator
Monomethylarsonate	Generator
Dsma (jmaf)	HMDB
Kyselina methylarsonova	HMDB
Methyl arsonic acid	HMDB
Methylarsenic acid	HMDB
Methylarsinic acid	HMDB
Monomethylarsinic acid	HMDB
Disodium methanearsonate	MeSH, HMDB
Monomethylarsonic acid, ammonium, iron (3+) salt	MeSH, HMDB
Monomethylarsonic acid, dimercury (1+) salt	MeSH, HMDB
Monomethylarsonic acid, disodium salt	MeSH, HMDB
Monomethylarsonic acid, dipotassium salt	MeSH, HMDB
Monomethylarsonic acid, iron (2+) salt (3:2)	MeSH, HMDB
Monomethylarsonic acid, monoammonium salt	MeSH, HMDB
Monomethylarsonic acid, monosodium salt	MeSH, HMDB
Monomethylarsonic acid, zinc salt	MeSH, HMDB
Methylarsonous acid	MeSH, HMDB
Monomethylarsonic acid, iron salt	MeSH, HMDB
Monomethylarsonic acid, monocalcium salt	MeSH, HMDB
MSMA	MeSH, HMDB
Monomethylarsonic acid, calcium salt (2:1)	MeSH, HMDB
Monosodium methanearsonate	MeSH, HMDB
Sodium methanearsonate	MeSH, HMDB

Chemical Formula

CH₅AsO₃

Average Molecular Mass

139.970 g/mol

Monoisotopic Mass

139.945 g/mol

CAS Registry Number

7779-23-9

IUPAC Name

methylarsonic acid

Traditional Name

monomethylarsonic acid

SMILES

C[As](O)(O)=O

InChI Identifier

InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)

InChI Key

QYPPRTNMGCREIM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pentaorganoarsanes. These are organoarsenic compounds containing an arsenic compound that is pentasubstituted by only organic groups.

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organoarsenic compounds

Direct Parent

Pentaorganoarsanes

Alternative Parents

Substituents

Pentaorganoarsane
Alkylarsine oxide
Oxygen-containing organoarsenic compound
Organic metalloid salt
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

one-carbon compound (CHEBI:29852 )
organoarsonic acid (CHEBI:29852 )
arsonic acids (CHEBI:29852 )
Arsenical herbicides (C07294 )

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	569 g/L	ALOGPS
logP	-1	ALOGPS
logP	-0.91	ChemAxon
logS	0.61	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	11.9 m³·mol⁻¹	ChemAxon
Polarizability	8.14 Å³	ChemAxon
Number of Rings	0	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0900000000-da4d5da1a88bf0f506f4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-f551e617364ce9ae8012	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-2b6d3fe988a733ee8b82	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0900000000-5b1e291e8a048e93b1bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dr-0900000000-faba21d1399d2be5f4cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-3900000000-c63ab6bc2dbdb52cf07f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0079-0900000000-af38e8044b6fdf1533a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-0900000000-5b44146ed9e26a03f3f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-0900000000-f2dd94a490343ba79810	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0900000000-59b264953374dcd1e76a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-387eed30d629c4fb0569	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-59b86cdf1af4cd9c1048	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dr-0900000000-2b854fae760c89475df5	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

HMDB0012258

FooDB ID

FDB028897

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

METHYLARSONATE

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

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

Not Available

LINALYL HEXANOATE (CHEM006322)

Structure for CHEM006322: LINALYL HEXANOATE