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Orthophosphoric monoester (M2MDB005537)

Record Information
Version2.0
Creation Date2015-06-08 15:34:32 -0600
Update Date2015-08-05 16:22:05 -0600
Secondary Accession Numbers
  • ECMDB23871
Identification
Name:Orthophosphoric monoester
DescriptionAn organic phosphate that is phosphoric acid in which one of the hydrogens is replaced by an organyl group
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms:
  • 2-Hydroxycyclohexanone
  • Adipoin
Chemical Formula:C6H10O2
Weight:Average: 114.144
Monoisotopic: 114.068079562
InChI Key:ODZTXUXIYGJLMC-UHFFFAOYSA-N
InChI:InChI=1S/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2
CAS number:Not Available
IUPAC Name:2-hydroxycyclohexan-1-one
Traditional IUPAC Name:2-hydroxycyclohexanone
SMILES:OC1CCCCC1=O
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentCyclic alcohols and derivatives
Alternative Parents
Substituents
  • Cyclic alcohol
  • Cyclic ketone
  • Secondary alcohol
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Physical Properties
State:Not Available
Charge:0
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility201 g/LALOGPS
logP-0.08ALOGPS
logP0.62ChemAxon
logS0.25ALOGPS
pKa (Strongest Acidic)13.41ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity29.74 m³·mol⁻¹ChemAxon
Polarizability12.01 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Cytoplasm
Reactions:
Orthophosphoric monoester + Water <> Alcohol + Phosphate
SMPDB Pathways:
Folate biosynthesisPW000908 ThumbThumb?image type=greyscaleThumb?image type=simple
KEGG Pathways:
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-e6ddab725a0d6fb4cce9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9800000000-474b7aeb9cc9c4ad8ae1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-26bcdb3964c13e806b57View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-5b8d9336fb8441743193View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1900000000-489fb68e0f6df3a610bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ly6-9100000000-772ba371ad30b3aeb5ffView in MoNA
References
References:Not Available
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI ID17878
HMDB IDNot Available
Pubchem Compound IDNot Available
Kegg IDC01153
ChemSpider IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available