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cycloprop-2-enecarboxylic acid ID: ALA1213481
Chembl Id: CHEMBL1213481
Cas Number: 26209-00-7
PubChem CID: 25241629
Max Phase: Preclinical
Molecular Formula: C4H4O2
Molecular Weight: 84.07
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Synonyms: Cycloprop-2-Enecarboxylic Acid | Cycloprop-2-ene carboxylic acid|Cycloprop-2-Enecarboxylic Acid|2-Cyclopropene-1-carboxylic acid|26209-00-7|cycloprop-2-ene-1-carboxylic acid|NN7WE4ADQ8|CHEMBL1213481|DBWAQSJZNKRLLE-UHFFFAOYSA-N|DTXSID201028873|AKOS006375889|Q5198965
Canonical SMILES: O=C(O)C1C=C1
Standard InChI: InChI=1S/C4H4O2/c5-4(6)3-1-2-3/h1-3H,(H,5,6)
Standard InChI Key: DBWAQSJZNKRLLE-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 84.07Molecular Weight (Monoisotopic): 84.0211AlogP: 0.26#Rotatable Bonds: 1Polar Surface Area: 37.30Molecular Species: ACIDHBA: 1HBD: 1#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 4.15CX Basic pKa: CX LogP: 0.19CX LogD: -2.87Aromatic Rings: 0Heavy Atoms: 6QED Weighted: 0.46Np Likeness Score: 0.69
References 1. Matsuura M, Saikawa Y, Inui K, Nakae K, Igarashi M, Hashimoto K, Nakata M.. (2009) Identification of the toxic trigger in mushroom poisoning., 5 (7): [PMID:19465932 ] [10.1038/nchembio.179 ] 2. Wakimoto T, Abe I. (2012) Labile natural products, 3 (8): [10.1039/C2MD20016C ]
