Showing metabocard for Hydroxyurea (BMDB0063663)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-02-10 19:45:20 UTC
Update Date2020-05-11 22:39:33 UTC
BMDB IDBMDB0063663
Secondary Accession Numbers
  • BMDB63663
Metabolite Identification
Common NameHydroxyurea
DescriptionHydroxyurea, also known as hydroxycarbamide or hydrea, belongs to the class of organic compounds known as carboximidic acids and derivatives. Carboximidic acids and derivatives are compounds containing a carboximidic group, with the general formula R-C(=NR1)OR2. Hydroxyurea is a drug which is used for management of melanoma, resistant chronic myelocytic leukemia, and recurrent, metastatic, or inoperable carcinoma of the ovary and sickle-cell anemia. Hydroxyurea is an extremely weak basic (essentially neutral) compound (based on its pKa). Hydroxyurea is a potentially toxic compound.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Carbamohydroxamic acidChEBI
Carbamohydroximic acidChEBI
Carbamoyl oximeChEBI
Carbamyl hydroxamateChEBI
HidroxicarbamidaChEBI
HydreaChEBI
HydroxycarbamidChEBI
HydroxycarbamideChEBI
HydroxycarbamidumChEBI
HydroxyharnstoffChEBI
N-CarbamoylhydroxylamineChEBI
N-HYDROXYUREAChEBI
OxyureaChEBI
DroxiaKegg
CarbamohydroxamateGenerator
CarbamohydroximateGenerator
Carbamyl hydroxamic acidGenerator
Carbamohydroxyamic acidHMDB
HUHMDB
HydroxicarbamidumHMDB
HydroxycarbamineHMDB
HydroxylureaHMDB
IdrossicarbamideHMDB
OncocarbideHMDB
Chemical FormulaCH4N2O2
Average Molecular Weight76.0547
Monoisotopic Molecular Weight76.027277382
IUPAC Namehydroxyurea
Traditional Namehydroxyurea
CAS Registry NumberNot Available
SMILES
NC(=O)NO
InChI Identifier
InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)
InChI KeyVSNHCAURESNICA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carboximidic acids and derivatives. Carboximidic acids and derivatives are compounds containing a carboximidic group, with the general formula R-C(=NR1)OR2.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboximidic acids and derivatives
Sub ClassNot Available
Direct ParentCarboximidic acids and derivatives
Alternative Parents
Substituents
  • Carboximidic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
Origin
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.8ALOGPS
logP-1.4ChemAxon
logS0.55ALOGPS
pKa (Strongest Acidic)10.14ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area75.35 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.91 m³·mol⁻¹ChemAxon
Polarizability5.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Liver
  • Ruminal Fluid
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Ruminal FluidDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0015140
DrugBank IDDB01005
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3530
KEGG Compound IDC07044
BioCyc IDHYDROXY-UREA
BiGG IDNot Available
Wikipedia LinkHydroxyurea
METLIN IDNot Available
PubChem Compound3657
PDB IDNHY
ChEBI ID44423
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available