Zinc, dichloro(4,4-dimethyl-5((((methylamino)carbony (CHEM004553)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:50:45 UTC
Update Date2016-11-09 01:09:22 UTC
Accession NumberCHEM004553
Identification
Common NameZinc, dichloro(4,4-dimethyl-5((((methylamino)carbony
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Clean Air Act Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H15Cl2N3O2Zn
Average Molecular Mass333.520 g/mol
Monoisotopic Mass330.983 g/mol
CAS Registry Number58270-08-9
IUPAC Namezinc(2+) ion 4,4-dimethyl-5-{[(methylcarboximidato)oxy]imino}pentanenitrile hydrochloride chloride
Traditional Namezinc(2+) ion 4,4-dimethyl-5-{[(methylcarboximidato)oxy]imino}pentanenitrile hydrochloride chloride
SMILESCl.[Cl-].[Zn++].CN=C([O-])ON=CC(C)(C)CCC#N
InChI IdentifierInChI=1S/C9H15N3O2.2ClH.Zn/c1-9(2,5-4-6-10)7-12-14-8(13)11-3;;;/h7H,4-5H2,1-3H3,(H,11,13);2*1H;/q;;;+2/p-2
InChI KeyRXGQHSNCQOJUIJ-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as oxime carbamates. These are oxime ether derivatives with the general formula CC(R)=NOC(=O)N(R')R\", where R-R\" = H or organyl.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOxime carbamates
Direct ParentOxime carbamates
Alternative Parents
Substituents
  • Oxime carbamate
  • Aldoxime
  • Carbonic acid derivative
  • Organic metal salt
  • Organic transition metal salt
  • Nitrile
  • Carbonitrile
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP2.71ALOGPS
logP1.72ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)3.4ChemAxon
pKa (Strongest Basic)1.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.8 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity62.89 m³·mol⁻¹ChemAxon
Polarizability20.21 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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)Not Available
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 ID42685
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available