Ambigol A
PubChem CID: 475341
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| Compound Synonyms | Ambigol A, 151487-20-6, 3,5-dichloro-2-(3,5-dichloro-2-hydroxyphenyl)-6-(2,4-dichlorophenoxy)phenol, 3-(2,4-Dichlorophenoxy)-3',4,5'-,6-tetrachloro-2,2'-biphenyldiol, DTXSID20164794, CHEMBL479907, DTXCID5087285, CHEBI:214078, 3,5-dichloro-2-(3,5-dichloro-2-hydroxy-phenyl)-6-(2,4-dichlorophenoxy)phenol |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dichloro-2-(3,5-dichloro-2-hydroxyphenyl)-6-(2,4-dichlorophenoxy)phenol |
| Prediction Hob | 1.0 |
| Xlogp | 8.1 |
| Molecular Formula | C18H8Cl6O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHLSIYMTIQLHAO-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -6.131 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.6 |
| Compound Name | Ambigol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 483.858 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 481.86 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 485.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.264090733333333 |
| Inchi | InChI=1S/C18H8Cl6O3/c19-7-1-2-14(10(21)4-7)27-18-13(24)6-11(22)15(17(18)26)9-3-8(20)5-12(23)16(9)25/h1-6,25-26H |
| Smiles | C1=CC(=C(C=C1Cl)Cl)OC2=C(C=C(C(=C2O)C3=C(C(=CC(=C3)Cl)Cl)O)Cl)Cl |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Annulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vernonia Guineensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all