2-Butenedioic acid

Details

• Internal ID: c75272b0-3dce-43dc-95dd-0f4248f3f2ae
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: but-2-enedioic acid
• SMILES (Canonical): C(=CC(=O)O)C(=O)O
• SMILES (Isomeric): C(=CC(=O)O)C(=O)O
• InChI: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)
• InChI Key: VZCYOOQTPOCHFL-UHFFFAOYSA-N
• Popularity: 3,265 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₄O₄
• Molecular Weight: 116.07 g/mol
• Exact Mass: 116.01095860 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: -0.30

Synonyms

• 26099-09-2
• 24461-33-4
• 1,2-Ethenedicarboxylic
• NCIOpen2_003792
• NCIOpen2_004870
• DTXSID8048157
• VZCYOOQTPOCHFL-UHFFFAOYSA-N
• HMS3373M04
• AKOS025243730
• Beta-aminopropionitrile fumarate (2:1)
• NCI60_002239
• FT-0626563
• FT-0628117
• FT-0668590
• Q27109609

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4096	P04637	Cellular tumor antigen p53	7.9 nM	Potency	via Super-PRED
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	31.6 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
No predicted targets yet!

Plants that contains it

• Adlumia fungosa
• Arabidopsis thaliana
• Asclepias syriaca
• Astragalus cibarius
• Corydalis govaniana
• Daviesia latifolia
• Papaver somniferum
• Plantago major
• Pteridium aquilinum
• Scutellaria baicalensis
• Torreya fargesii var. yunnanensis

Cross-Links

• PubChem: 723
• LOTUS: LTS0069098
• wikiData: Q27109609