Ambigol B
PubChem CID: 475342
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| Compound Synonyms | Ambigol B, 2,6-Bis(2,4-dichlorophenoxy)-3,5-dichlorophenol, 151515-56-9, 3,5-dichloro-2,6-bis(2,4-dichlorophenoxy)phenol, DTXSID30164801, DTXCID4087292, CHEBI:201985 |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dichloro-2,6-bis(2,4-dichlorophenoxy)phenol |
| Prediction Hob | 1.0 |
| Xlogp | 8.4 |
| Molecular Formula | C18H8Cl6O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRQNRKQXLLLWGN-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -4.01 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.589 |
| Compound Name | Ambigol B |
| 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 | -8.355590733333333 |
| Inchi | InChI=1S/C18H8Cl6O3/c19-8-1-3-14(10(21)5-8)26-17-12(23)7-13(24)18(16(17)25)27-15-4-2-9(20)6-11(15)22/h1-7,25H |
| Smiles | C1=CC(=C(C=C1Cl)Cl)OC2=C(C(=C(C=C2Cl)Cl)OC3=C(C=C(C=C3)Cl)Cl)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Annulatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vernonia Guineensis (Plant) Rel Props:Source_db:cmaup_ingredients