Showing metabocard for Aminooxyacetic acid (BMDB0063705)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-02-10 19:47:02 UTC
Update Date2020-03-13 17:47:06 UTC
BMDB IDBMDB0063705
Secondary Accession Numbers
  • BMDB63705
Metabolite Identification
Common NameAminooxyacetic acid
DescriptionAminooxyacetic acid, also known as aminooxyacetate or AOA, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Based on a literature review a significant number of articles have been published on Aminooxyacetic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(Carboxymethoxy)amineChEBI
(O-Carboxymethyl)hydroxylamineChEBI
2-(Aminooxy)acetic acidChEBI
2-Aminooxyethanoic acidChEBI
AOAChEBI
AOAAChEBI
CarboxymethoxyamineChEBI
U-7524ChEBI
2-(Aminooxy)acetateGenerator
2-AminooxyethanoateGenerator
AminooxyacetateGenerator
Acid, aminooxyaceticHMDB
Aminooxy-acetic acidHMDB
Aminooxy-acetateHMDB
Chemical FormulaC2H5NO3
Average Molecular Weight91.066
Monoisotopic Molecular Weight91.026943031
IUPAC Name2-(aminooxy)acetic acid
Traditional Name(aminooxy)acetic acid
CAS Registry NumberNot Available
SMILES
NOCC(O)=O
InChI Identifier
InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)
InChI KeyNQRKYASMKDDGHT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
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-0.79ALOGPS
logP-2.2ChemAxon
logS0.76ALOGPS
pKa (Strongest Acidic)3.16ChemAxon
pKa (Strongest Basic)4.52ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area72.55 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity18.42 m³·mol⁻¹ChemAxon
Polarizability7.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0248327
DrugBank IDDB02079
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID280
KEGG Compound IDNot Available
BioCyc IDCARBOXYMETHOXYLAMINE
BiGG IDNot Available
Wikipedia LinkAminooxyacetic_acid
METLIN IDNot Available
PubChem Compound286
PDB IDNot Available
ChEBI ID40823
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available