BAY LEAVES, WEST INDIAN, OIL (PIMENTA RACEMOSA (MILL.) J.W. MOORE) (CHEM004809)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:55:03 UTC
Update Date2016-11-09 01:09:25 UTC
Accession NumberCHEM004809
Identification
Common NameBAY LEAVES, WEST INDIAN, OIL (PIMENTA RACEMOSA (MILL.) J.W. MOORE)
ClassSmall Molecule
DescriptionA member of the class of benzotriazines that is 1,2,3-benzotriazine substituted by an oxo group at position 4 and a [(dimethoxyphosphorothioyl)sulfanyl]methyl group at position 3.
Contaminant Sources
  • EAFUS Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-(Mercaptomethyl)-1,2,3-benzotriazin-4(3H)-one, O,O-dimethyl phosphorodithioateChEBI
Azinphos methylChEBI
AzinphosmethylChEBI
GuthionChEBI
O,O-Dimethyl S-(3,4-dihydro-4-keto-1,2,3-benzotriazinyl-3-methyl) dithiophosphateChEBI
O,O-Dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] dithiophosphateChEBI
Phosphorodithioic acid, O,O-dimethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) esterChEBI
3-(Mercaptomethyl)-1,2,3-benzotriazin-4(3H)-one, O,O-dimethyl phosphorodithioic acidGenerator
O,O-Dimethyl S-(3,4-dihydro-4-keto-1,2,3-benzotriazinyl-3-methyl) dithiophosphoric acidGenerator
O,O-Dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] dithiophosphoric acidGenerator
Phosphorodithioate, O,O-dimethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) esterGenerator
Chemical FormulaC10H12N3O3PS2
Average Molecular Mass317.324 g/mol
Monoisotopic Mass317.006 g/mol
CAS Registry Number8006-78-8
IUPAC NameO,O-dimethyl {[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]sulfanyl}phosphonothioate
Traditional NameO,O-dimethyl [(4-oxo-1,2,3-benzotriazin-3-yl)methyl]sulfanylphosphonothioate
SMILESCOP(=S)(OC)SCN1N=NC2=CC=CC=C2C1=O
InChI IdentifierInChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3
InChI KeyCJJOSEISRRTUQB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzotriazine organothiophosphates. These are aromatic compounds containing a benzo-1,2,3-triazine, which is substituted by an organothiophosphate group at the 3-position. Their general structure is R-CSP(=S)(OR')OR'', where R=benzo-1,2,3-triazine, R',R\" = any atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzo-1,2,3-triazines
Sub ClassBenzotriazine organothiophosphates
Direct ParentBenzotriazine organothiophosphates
Alternative Parents
Substituents
  • Benzotriazine organothiophosphate
  • Triazinone
  • Triazine
  • Dithiophosphate s-ester
  • Benzenoid
  • 1,2,3-triazine
  • Dithiophosphate o-ester
  • Heteroaromatic compound
  • Organic dithiophosphate
  • Lactam
  • Azacycle
  • Sulfenyl compound
  • Organothiophosphorus compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.035 g/LALOGPS
logP2.75ALOGPS
logP3.24ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area63.49 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity83.64 m³·mol⁻¹ChemAxon
Polarizability29.62 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fr-0910000000-8a90862fb34d7f1de4d6Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-008c-0900000000-c3d2041851aea43793d8Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-001i-0900000000-d45bfd942d49cb4291aeSpectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0kdj-9300000000-8aab23fdf42981012983Spectrum
LC-MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-008c-0900000000-1af926d96f15ea4fe029Spectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0kdm-9600000000-87f03e4a5118de93472bSpectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-65ca1a571d6e6181a088Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03e9-0900000000-c34b6732021b15900ca6Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-001i-0900000000-7cfe94f327d288d4482cSpectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-001i-0900000000-56fb2b538788f6a5dd63Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-000x-0900000000-02de58086414fbca0a4bSpectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-000x-1900000000-eacce6bcbada6302fcfbSpectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-03ec-0910000000-4f5411792d4477abc588Spectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0006-1900000000-0d479bb903e25e1f854eSpectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0kbg-5900000000-3e0b563fe56090b9433aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0119000000-6b01cea6b4efafb87ffcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0390000000-2c07ac5163df5ab1dc15Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-1900000000-4a556662783ce60fac92Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0902000000-8064bfc10805102a22bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2900000000-e2f755731cfbdd47a562Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0900000000-e63b011d200285b09caaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014l-0639000000-d7afc7588998311cc61fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gb9-6908000000-2adf23de316e0ef841d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-6900000000-ab0ac3300b9628fd5fa4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-0900000000-c86324755309401cbaeaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-0900000000-558e5a824d096c620192Spectrum
MSMass Spectrum (Electron Ionization)splash10-0in9-8900000000-dcab6b11e3ab3e51c6c8Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 IDHMDB0248807
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkAzinphos-methyl
Chemspider ID2181
ChEBI ID2953
PubChem Compound ID2268
Kegg Compound IDC11018
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17097717
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24177216
3. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.