Showing metabocard for Aminoparathion (BMDB0001504)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:46:54 UTC
Update Date2020-04-22 15:08:29 UTC
BMDB IDBMDB0001504
Secondary Accession Numbers
  • BMDB01504
Metabolite Identification
Common NameAminoparathion
DescriptionAminoparathion, also known as e 605 reduced or parathion amino, belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group. Based on a literature review a significant number of articles have been published on Aminoparathion.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-AminoparathionChEBI
Amino-parathionChEBI
e 605 ReducedChEBI
O,O-Diethyl O-(4-aminophenyl) phosphorothioateChEBI
p-AminoparathionChEBI
Parathion aminoChEBI
Phosphorothioic acid, O-(4-aminophenyl) O,O-diethyl esterChEBI
Thiophosphoric acid diethyl 4-aminophenyl esterChEBI
Thiophosphoric acid O-(4-aminophenyl) O,O-diethyl esterChEBI
O,O-Diethyl O-(4-aminophenyl) phosphorothioic acidGenerator
Phosphorothioate, O-(4-aminophenyl) O,O-diethyl esterGenerator
Thiophosphate diethyl 4-aminophenyl esterGenerator
Thiophosphate O-(4-aminophenyl) O,O-diethyl esterGenerator
APHMDB
Chemical FormulaC10H16NO3PS
Average Molecular Weight261.278
Monoisotopic Molecular Weight261.058850585
IUPAC NameO-4-aminophenyl O,O-diethyl phosphorothioate
Traditional NameO-4-aminophenyl O,O-diethyl phosphorothioate
CAS Registry Number3735-01-1
SMILES
CCOP(=S)(OCC)OC1=CC=C(N)C=C1
InChI Identifier
InChI=1S/C10H16NO3PS/c1-3-12-15(16,13-4-2)14-10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3
InChI KeyXIZOTXGJXSTQDI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic thiophosphoric acids and derivatives
Sub ClassThiophosphoric acid esters
Direct ParentPhenyl thiophosphates
Alternative Parents
Substituents
  • Phenyl thiophosphate
  • Phenoxy compound
  • Aniline or substituted anilines
  • Thiophosphate triester
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.39 mg/mLNot Available
LogP2.6HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
logP2.98ALOGPS
logP2.55ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)3.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area53.71 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity70.06 m³·mol⁻¹ChemAxon
Polarizability26 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-3590000000-d03ad6e6ed9919f1c63dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-0090000000-c545df9bf2db240673a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bu0-1290000000-ecfc9bd4e21c704d6f94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-017i-9230000000-0d34427339291f69a22dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03e9-0190000000-3b1135825ef7c95e695fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-1390000000-1067d2108fe36b18e7d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f79-0970000000-625ce950eeb267e2a4bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-d3a3945fd8a4ffa895a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bu0-1290000000-cce2f1cb680508f19d13View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9210000000-f58785b7a936b66d0137View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0190000000-ea30c70ed229458b486bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0089-0790000000-34019406437ef5d82d01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-0900000000-239d97e2d83e127ce516View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0001504
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022660
KNApSAcK IDNot Available
Chemspider ID215
KEGG Compound IDC06605
BioCyc IDAMINO-PARATHION
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6284
PubChem Compound220
PDB IDNot Available
ChEBI ID28055
References
Synthesis ReferenceRung, Bruno; Schwack, Wolfgang. Aminoparathion: A highly reactive metabolite of parathion. 1. Reactions with polyphenols and polyphenol oxidase. Journal of Agricultural and Food Chemistry (2005), 53(23), 9140-9145.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available