Basic information
- Standard SMILES
O=C(O)C=CC(=O)O- InChIKey
VZCYOOQTPOCHFL-UHFFFAOYSA-N- Molecular formula
- C4H4O4
- Average molar mass
- 116.07 g/mol
- Monoisotopic mass
- 116.01095861
Overview
Fumaric acid is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Names & identifiers
- Preferred name
- 2-Butenedioic acid
- IUPAC
- but-2-enedioic acid
Names & synonyms
2-Butenedioic acidButenedioic acidDTXSID80481576915-18-0CHEBI:22958RefChem:1062582DTXCID8028133Maleic acid-2,3-d2C4H4O4(Z)-2-Butenedioic acid homopolymer2-aButenedioic acid1,2-Ethenedicarboxylic
Show more names
SCHEMBL615MALEIC ACID, WHITENCIOpen2_003792NCIOpen2_004870SCHEMBL2079401SCHEMBL8834096Polymaleic acid, 50% in H2OSCHEMBL11318995
Database identifiers
- CAS
6915-18-0- PubChem CID
- 723
- DTXSID
DTXSID8048157
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 119
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Safety & regulation
Toxicology
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Chemistry & industry
Uses & manufacturing
Uses
Use (kg; approx.) in Germany (2009): >1000
This is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
Related reactions
167 records
Linked notes
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