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Identification
NameMalonate Ion
Accession NumberDB02201  (EXPT02183)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS number141-82-2
WeightAverage: 102.0456
Monoisotopic: 101.995308552
Chemical FormulaC3H2O4
InChI KeyInChIKey=OFOBLEOULBTSOW-UHFFFAOYSA-L
InChI
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2
IUPAC Name
propanedioate
SMILES
[O-]C(=O)CC([O-])=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • 1,3-dicarbonyl compound
  • Dicarboxylic acid or derivatives
  • Carboxylic acid salt
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5
Blood Brain Barrier+0.9814
Caco-2 permeable-0.5571
P-glycoprotein substrateNon-substrate0.8765
P-glycoprotein inhibitor INon-inhibitor0.9799
P-glycoprotein inhibitor IINon-inhibitor0.9879
Renal organic cation transporterNon-inhibitor0.9482
CYP450 2C9 substrateNon-substrate0.8652
CYP450 2D6 substrateNon-substrate0.9158
CYP450 3A4 substrateNon-substrate0.7959
CYP450 1A2 substrateNon-inhibitor0.9244
CYP450 2C9 inhibitorNon-inhibitor0.9339
CYP450 2D6 inhibitorNon-inhibitor0.9372
CYP450 2C19 inhibitorNon-inhibitor0.9366
CYP450 3A4 inhibitorNon-inhibitor0.9356
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9775
Ames testNon AMES toxic0.8762
CarcinogenicityNon-carcinogens0.5069
BiodegradationReady biodegradable0.9762
Rat acute toxicity1.8872 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9563
hERG inhibition (predictor II)Non-inhibitor0.9924
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point135 dec °CPhysProp
water solubility7.63E+005 mg/L (at 25 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP-0.81HANSCH,C ET AL. (1995)
pKa2.85 (at 25 °C)KORTUM,G ET AL (1961)
Predicted Properties
PropertyValueSource
Water Solubility467.0 mg/mLALOGPS
logP-0.45ALOGPS
logP-0.33ChemAxon
logS0.53ALOGPS
pKa (Strongest Acidic)2.43ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.66 m3·mol-1ChemAxon
Polarizability7.33 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Thermus thermophilus
Pharmacological action
unknown
General Function:
Chorismate mutase activity
Specific Function:
Catalyzes the Claisen rearrangement of chorismate to prephenate. Probably involved in the aromatic amino acid biosynthesis.
Gene Name:
aroH
Uniprot ID:
Q84FH6
Molecular Weight:
13649.555 Da
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Dolichyl-phosphate-mannose-protein mannosyltransferase activity
Specific Function:
Not Available
Gene Name:
SDF2
Uniprot ID:
Q99470
Molecular Weight:
23025.76 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17