3-(4-Chlorophenoxy)-2-hydroxypropanoic acid
PubChem CID: 101174
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| Compound Synonyms | 7698-98-8, 3-(4-chlorophenoxy)-2-hydroxypropanoic acid, Propanoic acid, 2-hydroxy-, ethyl ester, (R)-, 3-(P-CHLOROPHENOXY)LACTIC ACID, 0416BZS7QA, 3-(4-chlorophenoxy)lactic acid, NSC-518713, 3-(4-Chlorophenoxy)-2-hydroxypropionic acid, UNII-0416BZS7QA, SCHEMBL1548918, 3-(p-chlorophenoxy)-lactic acid, DTXSID70275960, HYNAIYBUUSJFKL-UHFFFAOYSA-N, NSC518713, NSC 518713, 3-(4-chloro-phenoxy)-2-hydroxy-propionic acid, Propanoic acid, 3-(4-chlorophenoxy)-2-hydroxy-, Q27247601, 39657-09-5 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 189.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(4-chlorophenoxy)-2-hydroxypropanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C9H9ClO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYNAIYBUUSJFKL-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.852 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.834 |
| Compound Name | 3-(4-Chlorophenoxy)-2-hydroxypropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.019 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.019 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 216.62 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1622868571428566 |
| Inchi | InChI=1S/C9H9ClO4/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8,11H,5H2,(H,12,13) |
| Smiles | C1=CC(=CC=C1OCC(C(=O)O)O)Cl |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients