2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate) (CHEM027054)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:28:05 UTC
Update Date2016-11-09 01:18:23 UTC
Accession NumberCHEM027054
Identification
Common Name2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphate)
ClassSmall Molecule
DescriptionProthrombogenic vitamin.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Methyl-1,4-naphthalenediol bis(dihydrogen phosphoric acid)Generator
1,4-Naphthalenediol, 2-methyl-, bis(dihydrogen phosphate)HMDB
131-13-5 (Tetra-hydrochloride salt)HMDB
Menadiol diphosphateHMDB
2-Methyl-1,4-naphthoquinolMeSH, HMDB
SynkaviteMeSH, HMDB
Menadiol diphosphate ionMeSH, HMDB
Menadiol diphosphate, monosodium saltMeSH, HMDB
Menadiol, (-1)-ionMeSH, HMDB
2-Methyl-1,4-naphthohydroquinoneMeSH, HMDB
Dihydrovitamin K3MeSH, HMDB
Menadiol diphosphate, tetrasodium saltMeSH, HMDB
Menadiol, monopotassium saltMeSH, HMDB
NaphtadonMeSH, HMDB
SynkavitMeSH, HMDB
MenadiolMeSH, HMDB
Reduced menadioneMeSH, HMDB
{[3-methyl-4-(phosphonooxy)naphthalen-1-yl]oxy}phosphonateGenerator
Chemical FormulaC11H12O8P2
Average Molecular Mass334.156 g/mol
Monoisotopic Mass334.001 g/mol
CAS Registry Number84-98-0
IUPAC Name{[2-methyl-4-(phosphonooxy)naphthalen-1-yl]oxy}phosphonic acid
Traditional Name[2-methyl-4-(phosphonooxy)naphthalen-1-yl]oxyphosphonic acid
SMILESCC1=C(OP(O)(O)=O)C2=CC=CC=C2C(OP(O)(O)=O)=C1
InChI IdentifierInChI=1S/C11H12O8P2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17)
InChI KeyJTNHOVZOOVVGHI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Aryl phosphate
  • Aryl phosphomonoester
  • Naphthalene
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility0.85 g/LALOGPS
logP0.84ALOGPS
logP1.56ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)1.47ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.52 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity73.26 m³·mol⁻¹ChemAxon
Polarizability27.43 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, Positivesplash10-0uea-4094000000-4107530b0b6887cca2dfSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-3049000000-2e05a185bdc4d7833333Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1093000000-1809708f2dcdcd79c88cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-2950000000-5f0868b32e90d385980bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-9004000000-15c9b20f0d45dcf6f1f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9011000000-8390536696a900262840Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-d960785aae5cd8902ec2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9002000000-c1800ed0c2c494d0ddb0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0019000000-fe8308482677b0962200Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0970000000-3e71aff62f4491cf495eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0910000000-c5e243603554befdabd9Spectrum
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 IDDBSALT000878
HMDB IDHMDB0032721
FooDB IDFDB010682
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8238
ChEBI IDNot Available
PubChem Compound ID8556
Kegg Compound IDNot Available
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.