| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 28th, 2004 | 6 | No |
Popular Name: Dimercaprol Dimercaprol
2,3-Dimercapro;2,3-Dimercaptopropanol;BAL;British Anti-Lewisite
2,3-Dimercapto-1-propanol, 97.0-100.5%
2,3-Dimercapto-1-propanol; 2,3-Mercaptopropanol; 59-52-9; British anti-lewisite; C02924; Dimercaprol
2,3-dimercapto-1-propanol; nsc16865
2,3-dimercaptopropan-1-ol; 23-DIMERCAPTOPROPAN-1-OL
| 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) | 0.31 | -0.02 | -4.26 | 1 | 1 | 0 | 20 | 124.23 | 2 | ↓ |
| Hi High (pH 8-9.5) | 0.31 | 0.52 | -43.59 | 1 | 1 | -1 | 20 | 123.222 | 2 | ↓ |
| Hi High (pH 8-9.5) | 0.31 | 0.5 | -43.08 | 1 | 1 | -1 | 20 | 123.222 | 2 | ↓ |
| Hi High (pH 8-9.5) | 0.31 | 1.04 | -121.85 | 1 | 1 | -2 | 20 | 122.214 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP [°C] | 120 (p=15 torr) | Acros Organics |
| Boiling_Point | 120?/15mm | Alfa-Aesar |
| Boiling_Point | 120°/15mm | Alfa-Aesar |
| ALOGPS_SOLUBILITY | 2.76e+00 g/l | DrugBank-approved |
| UniProt Database Links | CEL_BOVIN; CEL_HUMAN; CEL_MOUSE; CEL_RAT; CLCA1_MOUSE; DTX3L_HUMAN; GABAT_SCHPO; GABAT_YEAST; LECG_BITAR; S27A5_HUMAN; S27A5_MOUSE; S27A5_RAT; SNC1_ARATH | ChEBI |
| therap | chelating agent (As, Au, Hg antidote) | MicroSource Spectrum |
| Therapy | chelating agent (As, Au, Hg) | SMDC Pharmakon |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H317: May cause an allergic skin reaction; H319: Causes serious eye irritation; H301: Toxic if swallowed; H311: Toxic in contact with skin; H331: Toxic if inhaled | Acros Organics |
| P phrase | P280: Wear eye protection/face protection | Acros Organics |
| P phrase | P280: Wear eye protection/face protection; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/f | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36/38: Irritating to eyes and skin.; R43: May cause sensitisation by skin contact. | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| S phrase | S24: Avoid contact with skin. | Acros Organics |
| S phrase | S24: Avoid contact with skin.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.