1,3-Propanediol
PubChem CID: 10442
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| Compound Synonyms | 1,3-PROPANEDIOL, Propane-1,3-diol, 504-63-2, Trimethylene glycol, 1,3-Dihydroxypropane, 1,3-Propylene glycol, 2-Deoxyglycerol, 1,3-PROPANDIOL, 1,3-Propylenediol, 2-(Hydroxymethyl)ethanol, beta-Propylene glycol, omega-Propanediol, .beta.-Propylene glycol, NSC 65426, .omega.-Propanediol, AI3-01851, HOCH2CH2CH2OH, HO(CH2)3OH, DTXSID8041246, CHEBI:16109, NSC-65426, 5965N8W85T, 345260-48-2, EINECS 207-997-3, MFCD00002949, BRN 0969155, UNII-5965N8W85T, 3-hydroxypropanol, 1,3 propanediol, 1.3-propanediol, propane-1,3diol, propane1,3-diol, propane1.3-diol, 1,3 propandiol, propan-1,3-diol, 1,3 -propanediol, 1,3- propanediol, 1,3-propane diol, 1,3-propane-diol, propane 1,3-diol, propane 1.3-diol, propane diol-1,3, propane-1-3-diol, propane-1.3-diol, Trimethylene glycol, , 1,3-propyleneglycol, propane-1, 3-diol, propanediol-(1,3), bmse000303, EC 207-997-3, 1,3-Propanediol, 98%, 1,3-Propanediol (Standard), (HOCH2)2CH2, CH2(CH2OH)2, CHEMBL379652, DTXCID6021246, TRIMETHYLENE GLYCOL [MI], HSDB 8263, 1,3-Propanediol, >=99.6%, HY-W017758R, JLA47477, NSC65426, Tox21_300750, STL282728, AKOS000269061, CS-W018490, DB02774, FP33131, HY-W017758, NCGC00248157-01, NCGC00254655-01, BP-30193, CAS-504-63-2, PD007650, DB-071203, NS00005983, P0486, EN300-19343, 1,3-Propanediol, puriss., >=99.0% (GC), C02457, D77845, A828134, Q161514, InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H, F1908-0064, Z104473578, 7AB97F71-EF6B-4C05-8084-541427B9306C, 1,3-Propanediol, United States Pharmacopeia (USP) Reference Standard, 31714-45-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | OCCCO |
| Heavy Atom Count | 5.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 12.4 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propane-1,3-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C3H8O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YPFDHNVEDLHUCE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | 0.85 |
| Rotatable Bond Count | 2.0 |
| Logd | -1.387 |
| Synonyms | propane-1,3-diol |
| Esol Class | Highly soluble |
| Functional Groups | CO |
| Compound Name | 1,3-Propanediol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 76.0524 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 76.0524 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 76.09 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 0.4754110000000001 |
| Inchi | InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2 |
| Smiles | C(CO)CO |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Reference:ISBN:9788171360536