2-((Ethoxyl((1-methylethyl)amino]phosphinothioyl]ox (CHEM004526)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:48:50 UTC
Update Date2016-11-09 01:09:22 UTC
Accession NumberCHEM004526
Identification
Common Name2-((Ethoxyl((1-methylethyl)amino]phosphinothioyl]ox
ClassSmall Molecule
Description
Contaminant Sources
  • Clean Air Act Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-Methylethyl 2-({ethoxy[(1-methylethyl)amino]phosphorothioyl}oxy)benzoateChEBI
1-Methylethyl-2-((ethoxy((1-methylethyl)amino)phosphinothioyl)oxy) benzoateChEBI
2-[[Ethoxy[(1-methylethyl)amino]phosphinothioyl]oxy]benzoic acid 1-methylethyl esterChEBI
IsophenphosChEBI
Isopropyl 2-{[ethoxy(isopropylamino)phosphorothioyl]oxy}benzoateChEBI
Isopropylsalicylate, O-ester with O-ethyl isopropylphosphoramidothioateChEBI
O-Ethyl O-(2-isopropoxycarbonyl)phenyl isopropylphosphoramidothioateChEBI
OftanolChEBI
1-Methylethyl 2-({ethoxy[(1-methylethyl)amino]phosphorothioyl}oxy)benzoic acidGenerator
1-Methylethyl-2-((ethoxy((1-methylethyl)amino)phosphinothioyl)oxy) benzoic acidGenerator
2-[[Ethoxy[(1-methylethyl)amino]phosphinothioyl]oxy]benzoate 1-methylethyl esterGenerator
Isopropyl 2-{[ethoxy(isopropylamino)phosphorothioyl]oxy}benzoic acidGenerator
Isopropylsalicylic acid, O-ester with O-ethyl isopropylphosphoramidothioic acidGenerator
O-Ethyl O-(2-isopropoxycarbonyl)phenyl isopropylphosphoramidothioic acidGenerator
1-Methylethyl 2-[[ethoxy[(1-methylethyl)amino]phosphinothioyl]oxy]benzoate, 9ciHMDB
AmazeHMDB
AmidocidHMDB
DiscusHMDB
Le-matHMDB
O-Ethyl O-2-isopropoxycarbonylphenyl isopropylphosphoramidothioateHMDB
PryfonHMDB
PyrfonHMDB
Chemical FormulaC15H24NO4PS
Average Molecular Mass345.394 g/mol
Monoisotopic Mass345.116 g/mol
CAS Registry Number25311-71-1
IUPAC Namepropan-2-yl 2-({ethoxy[(propan-2-yl)amino]sulfanylidene-λ⁵-phosphanyl}oxy)benzoate
Traditional NameLE-mat
SMILESCCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C
InChI IdentifierInChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)
InChI KeyHOQADATXFBOEGG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Phenoxy compound
  • Benzoyl
  • Organic thiophosphoric acid or derivatives
  • Thiophosphoric acid ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.0047 g/LALOGPS
logP4.48ALOGPS
logP3.84ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)9.76ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area56.79 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity92.93 m³·mol⁻¹ChemAxon
Polarizability35.4 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-EI-Q (Non-derivatized)splash10-0ab9-9840000000-b95f40096879a4468f84Spectrum
GC-MSGC-MS Spectrum - GC-EI-Q (Non-derivatized)splash10-0ab9-9840000000-b95f40096879a4468f84Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-7396000000-d79d9aced6ab27eb463cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gba-2249000000-ea815528ec0894871760Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0200-6691000000-317afbd5afe312925a9fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fu-9240000000-971cf1b94715c9e8b95fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00mo-3729000000-98fe5000ded01a2dae85Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pvi-4796000000-974217098f59a8f7c69aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9140000000-0da15a1267fc48ab1a0bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1901000000-b79a3fa3a97748cea3bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-0913000000-61d57d4478fca5d885b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fu-6910000000-c2c6e303486195c1ac3fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f92-0189000000-05255d7e3b5b7a493539Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-0971000000-d59395226fd0ce818dedSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-005c-9340000000-7c888489aa62b9337119Spectrum
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 IDHMDB0031796
FooDB IDFDB008469
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30459
ChEBI ID6009
PubChem Compound ID32872
Kegg Compound IDC11002
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.