Metam-sodium hydrate (CHEM002838)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (8)XML
Record Information
Version1.0
Creation Date2013-04-25 07:56:52 UTC
Update Date2016-11-09 01:08:59 UTC
Accession NumberCHEM002838
Identification
Common NameMetam-sodium hydrate
ClassSmall Molecule
DescriptionMetam-sodium hydrate (or Metam-sodium) is an organosulfur compound (formally a dithiocarbamate), which is used as a soil fumigant, pesticide, herbicide, and fungicide. It is one of the most widely used pesticides in the United States, with approximately 60 million pounds used in 2001. Upon exposure to the environment, metam sodium decomposes to form methyl isothiocyanate.
Contaminant Sources
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Amine
  • Fungicide
  • Organic Compound
  • Pesticide
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Metam-sodium hydric acidGenerator
Chemical FormulaC2H10NNaO3S2
Average Molecular Mass183.225 g/mol
Monoisotopic Mass183.000 g/mol
CAS Registry Number6734-80-1
IUPAC Namesodium (methylcarbamothioyl)sulfanide trihydrate
Traditional Namesodium (methylcarbamothioyl)sulfanide trihydrate
SMILESO.O.O.[Na+].CNC([S-])=S
InChI IdentifierInChI=1S/C2H5NS2.Na.3H2O/c1-3-2(4)5;;;;/h1H3,(H2,3,4,5);;3*1H2/q;+1;;;/p-1
InChI KeyQRQDRWKSESXODM-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as organic alkali metal salts. These are organic salts of an alkali metal. The alkali metal atom is usually in its ionic form.
KingdomOrganic compounds
Super ClassOrganic salts
ClassOrganic metal salts
Sub ClassOrganic alkali metal salts
Direct ParentOrganic alkali metal salts
Alternative Parents
Substituents
  • Organic alkali metal salt
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organosulfur compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.27 g/LALOGPS
logP0.17ALOGPS
logP1.07ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)2.05ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.36 m³·mol⁻¹ChemAxon
Polarizability10.41 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID24180709
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available