Dichloroacetic Acid
PubChem CID: 6597
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| Compound Synonyms | DICHLOROACETIC ACID, 79-43-6, 2,2-Dichloroacetic acid, Dichloracetic acid, Acetic acid, dichloro-, Dichloroethanoic acid, Urner's liquid, Dichlorethanoic acid, Bichloracetic acid, Bichloroacetic Acid, DCA (acid), DICHLORO-ACETIC ACID, Acetic acid, 2,2-dichloro-, Kyselina dichloroctova, NSC 2654, Dichloroacetic acid (IUPAC), Kyselina dichloroctova [Czech], CCRIS 4016, HSDB 6894, Dichloressigsaeure, UNII-9LSH52S3LQ, NSC-2654, EINECS 201-207-0, 9LSH52S3LQ, DKhUK, UN1764, BRN 1098596, DTXSID2020428, CHEBI:36386, AI3-18370, DCA, MFCD00004223, DTXCID20428, DICHLOROACETIC ACID [MI], Dichloroacetate, Potassium, DICHLOROACETIC ACID [HSDB], DICHLOROACETIC ACID [IARC], DICHLOROACETIC ACID [VANDF], 4-02-00-00498 (Beilstein Handbook Reference), DICHLOROACETIC ACID [WHO-DD], UN 1764, NCGC00091444-02, Kyselina dichloroctova (Czech), 2,2-Dichloroacetic Acid-2-13C, DICHLOROACETIC ACID (IARC), CAS-79-43-6, SMR000059158, TF4, Acid, Bichloroacetic, Acid, Dichloroacetic, dicloroacetic acid, WLN: QVYGG, 2,2-dichloro-acetic acid, SCHEMBL7777, MLS000028893, MLS001074861, MLS001424165, CHEMBL13960, NSC2654, BDBM227588, HMS2051P22, HMS2232H11, HMS3370D12, HMS3393P22, YGA47070, Dichloroacetic acid, puriss., 99%, Tox21_111133, Tox21_202363, Tox21_300419, Acetic acid, dichloro- (8CI,9CI), BBL011449, LMFA01090070, MSK000808, STL146561, AKOS005720869, Tox21_111133_1, AT42091, CCG-101070, DB08809, NC00320, NCGC00091444-01, NCGC00091444-03, NCGC00091444-04, NCGC00167845-02, NCGC00254261-01, NCGC00259912-01, AS-14228, 1ST000808, DB-056364, D0308, Dichloroacetic acid [UN1764] [Corrosive], Dichloroacetic acid, biotech. grade, >=98%, NS00001485, Dichloroacetic acid, ReagentPlus(R), >=99%, EN300-20014, Q412845, DCA Deblock (0.36M dichloroacetic acid in toluene), Dichloroacetic acid, PESTANAL(R), analytical standard, F2191-0226, Z104476414, Dichloroacetic acid 1000 microg/mL in Methyl-tert-butyl ether, 5% Dichloroacetic Acid in Toluene (for AKTA oligopilottrade mark) NC-0406 emp Biotech GmbH, 201-207-0 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 6.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 60.6 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q15118, P02545, P15917, P04150, P10828, n.a., Q15119, Q15120, Q16654, P0DTD1, P10275 |
| Iupac Name | 2,2-dichloroacetic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT483, NPT1443, NPT6365 |
| Xlogp | 0.9 |
| Molecular Formula | C2H2Cl2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXTHNDFMNIQAHM-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | 0.457 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.322 |
| Compound Name | Dichloroacetic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 127.943 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 127.943 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 128.94 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1530403999999999 |
| Inchi | InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6) |
| Smiles | C(C(=O)O)(Cl)Cl |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ainsliaea Dissecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Platycarphella Carlinoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pulicaria Dysenterica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Uncaria Quadrangularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all