| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 5 | Yes |
Popular Name: 1,3-Propanediol 1,3-Propanediol
Find On: PubMed — Wikipedia — Google
CAS Numbers: 109-80-8 , 126-30-7 , 284474-77-7 , 504-63-2 , 628-66-0
1,3-Propanediol; 504-63-2; C02457; Propane-1,3-diol; Trimethylene glycol
1,3-propanediol; 504-63-2; CPD-347; PDO; TMG; Trimethylene glycol; propane-1,3-diol
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -0.68 | -3.78 | -5.44 | 2 | 2 | 0 | 40 | 76.095 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | 26? | Alfa-Aesar |
| Melting_Point | 26° | Alfa-Aesar |
| Mp [°C] | 32 | Acros Organics |
| BP [°C] | 214 | Acros Organics |
| Boiling_Point | 214? | Alfa-Aesar |
| Boiling_Point | 214° | Alfa-Aesar |
| ALOGPS_SOLUBILITY | 8.59e+02 g/l | DrugBank-experimental |
| Purity | 98% | Fluorochem |
| UniProt Database Links | ADHN_RHOER; DHAT_CITFR; DHAT_KLEPN; QEDH_PSEPU; QGDA_PSEPU; QHED_PSEPU | ChEBI |
| Patent Database Links | EP1225172; EP1336609; EP1346979; EP1695711; EP1762232; US2002086949; US2003082756; US2003130545; US2003144523; US2003162830; US2003180804; US2003220404; US2004082548; US2004152132; US2005069568; US2005085555; US2005143462; US2005187270; US2005234086; US20 | ChEBI |
| S phrase | S24/25: Avoid contact with skin and eyes. | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.