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Record Information
Version	2.0
Creation Date	2015-09-08 17:50:02 -0600
Update Date	2015-09-17 15:41:59 -0600
Secondary Accession Numbers	ECMDB24197
Identification
Name:	L-histidinol-phosphate
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa5f66300> Close
Synonyms:	L-Histidinol-phosphoric acid
Chemical Formula:	C12H9ClO
Weight:	Average: 204.65 Monoisotopic: 204.0341926
InChI Key:	LMUKIFZFZRTUIY-UHFFFAOYSA-N
InChI:	InChI=1S/C12H9ClO/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h1-8,14H
CAS number:	Not Available
IUPAC Name:	5-chloro-2-phenylphenol
Traditional IUPAC Name:	5-chloro-2-phenylphenol
SMILES:	OC1=CC(Cl)=CC=C1C1=CC=CC=C1
Chemical Taxonomy
Description	belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety.
Kingdom	Organic compounds
Super Class	Benzenoids
Class	Benzene and substituted derivatives
Sub Class	Biphenyls and derivatives
Direct Parent	Chlorinated biphenyls
Alternative Parents	M-chlorophenols Chlorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Organooxygen compounds Organochlorides Hydrocarbon derivatives
Substituents	Chlorinated biphenyl 3-chlorophenol 3-halophenol 1-hydroxy-4-unsubstituted benzenoid 1-hydroxy-2-unsubstituted benzenoid Phenol Chlorobenzene Halobenzene Aryl chloride Aryl halide Organic oxygen compound Organohalogen compound Organochloride Organooxygen compound Hydrocarbon derivative Aromatic homomonocyclic compound
Molecular Framework	Aromatic homomonocyclic compounds
External Descriptors	Not Available
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.079 g/L ALOGPS logP 4 ALOGPS logP 3.92 ChemAxon logS -3.4 ALOGPS pKa (Strongest Acidic) 8.47 ChemAxon pKa (Strongest Basic) -6.4 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 1 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 20.23 Ų ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 57.98 m³·mol⁻¹ ChemAxon Polarizability 21.15 ų ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Membrane
Reactions:	L-histidinol-phosphate + Water > Phosphate + L-Histidinol Imidazole acetol-phosphate + L-Glutamic acid + L-Glutamate > Oxoglutaric acid + L-histidinol-phosphate
SMPDB Pathways:	Secondary Metabolites: Histidine biosynthesis PW000984 histidine biosynthesis PW000810
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0a4i-0090000000-a7d89eb15f9271b6a3e6 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0a4i-0290000000-90a0a41fab3016e61430 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0udl-7910000000-c2cd3101e31558cdc14e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0udi-0090000000-9d9acadce0d0f762082b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0udi-0090000000-725e4cf275d8490ce96f View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0fbi-0920000000-8f92addf4a52e2e76e28 View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID Not Available HMDB ID Not Available Pubchem Compound ID 13956205 Kegg ID Not Available ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available

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