1-Propene-1,2,3-tricarboxylic acid
PubChem CID: 309
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| Compound Synonyms | ACONITIC ACID, 1-Propene-1,2,3-tricarboxylic acid, 499-12-7, Propene-1,2,3-tricarboxylic acid, aconitate, CHEBI:22211, NSC7616, 1-Propene-1,2,3-tricarboxylic acid, cis-, Spectrum_001377, SpecPlus_000379, Spectrum2_001788, Spectrum3_001348, Spectrum4_001744, NCIStruc1_000121, NCIStruc2_000171, KBioGR_002188, KBioSS_001857, DivK1c_006475, SPBio_001715, DTXSID9060102, KBio1_001419, KBio2_001857, KBio2_004425, KBio2_006993, KBio3_002355, GTZCVFVGUGFEME-UHFFFAOYSA-N, AKOS028109456, NCI60_041679, DB-312348, Q288782 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 251.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | prop-1-ene-1,2,3-tricarboxylic acid |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Xlogp | -1.0 |
| Superclass | Organic acids and derivatives |
| Subclass | Tricarboxylic acids and derivatives |
| Molecular Formula | C6H6O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GTZCVFVGUGFEME-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.371 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.075 |
| Synonyms | 1-Propene-1,2,3-tricarboxylic acid, 3-Carboxy-2-pentenedioic acid, Achilleic acid, Citridic acid, Equisetic acid, 1-Propene-1,2,3-tricarboxylate, 3-Carboxy-2-pentenedioate, Achilleate, Citridate, Equisetate, Aconitate, Carboxyglutaconic acid, Citridinic acid, Pyrocitric acid |
| Compound Name | 1-Propene-1,2,3-tricarboxylic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 174.016 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.016 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 174.11 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -0.0443695999999999 |
| Inchi | InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12) |
| Smiles | C(C(=CC(=O)O)C(=O)O)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Tricarboxylic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Glochidion Zeylanicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sphaeranthus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all