1,2,7,8-Octanetetrol
PubChem CID: 103699
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| Compound Synonyms | 1,2,7,8-Octanetetrol, Octane-1,2,7,8-tetrol, 52894-25-4, EINECS 258-241-4, SCHEMBL1164867, DTXSID50967356, NS00057152 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 85.1 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octane-1,2,7,8-tetrol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Is Pains | False |
| Molecular Formula | C8H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZSZOUXLMCRLSU-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 1,2,7,8-Octanetetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.121 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 178.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 178.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.11548640000000004 |
| Inchi | InChI=1S/C8H18O4/c9-5-7(11)3-1-2-4-8(12)6-10/h7-12H,1-6H2 |
| Smiles | C(CCC(CO)O)CC(CO)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Xanthioides (Plant) Rel Props:Source_db:cmaup_ingredients