Basic information
- CAS
90924-76-8- Standard SMILES
Nc1ccccc1C(=O)CC(=O)C(=O)O- InChIKey
CAOVWYZQMPNAFJ-UHFFFAOYSA-N- Molecular formula
- C10H9NO4
- Average molar mass
- 207.18 g/mol
- Monoisotopic mass
- 207.05315777
Overview
4-(2-aminophenyl)-2,4-dioxobutanoic acid is a 2-oxo monocarboxylic acid, a 4-oxo monocarboxylic acid, a dioxo monocarboxylic acid, a substituted aniline, a beta-diketone and an aromatic ketone. It has a role as a mouse metabolite. It is functionally related to a butyric acid. It is a conjugate acid of a 4-(2-aminophenyl)-2,4-dioxobutanoate.
Names & identifiers
- Preferred name
- 4-(2-Aminophenyl)-2,4-dioxobutanoic acid
- IUPAC
- 4-(2-aminophenyl)-2,4-dioxobutanoic acid
Names & synonyms
4-(2-aminophenyl)-2,4-dioxobutanoic acidCHEBI:17442RefChem:9703290924-76-8C01252o-AminobenzoylbrenztraubensaureSCHEMBL2509942SCHEMBL295388314-(2-aminophenyl)-2,4-dioxo-butanoateSY4994654-(2-aminophenyl)-2,4-dioxo-butanoic acidQ27102401
Show more names
3EE
Database identifiers
- CAS
90924-76-8- PubChem CID
- 472
- DTXSID
DTXSID501018071- ChEBI
CHEBI:17442- Nikkaji
- J1.771.656E
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 97.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 287
Experimental & physicochemical properties
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Metabolite PathwaysTryptophan metabolism
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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