| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 7 | Yes |
Popular Name: Valeric acid Valeric acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 109-52-4 , 6106-41-8 , 620-68-8 , 64118-37-2 , 7132-10-9 , [109-52-4]
1-butanecarboxylic acid; CH3-[CH2]3-COOH; Valeriansaeure; n-BuCOOH; pentoic acid
109-52-4; pentanoate; pentanoic acid; valerate; valerianic acid
5-Bromobenzo[b]thiophene-2-carboxylic acid
CHEBI:27264; CHEBI:113448; CHEBI:44803; CHEBI:43606; CHEBI:7980; CHEBI:27263
| 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) | 1.50 | 3.48 | -45.1 | 0 | 2 | -1 | 40 | 101.125 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 20 | Acros Organics |
| M.P | 20--18 °C | Indofine |
| Melting_Point | 34? | Alfa-Aesar |
| Melting_Point | 34° | Alfa-Aesar |
| Boiling_Point | 184-186? | Alfa-Aesar |
| Boiling_Point | 184-186° | Alfa-Aesar |
| BP [°C] | 185 | Acros Organics |
| BP | 186 | TCI |
| ALOGPS_SOLUBILITY | 4.03e+01 g/l | DrugBank-experimental |
| Purity | 97% | Fluorochem |
| UniProt Database Links | AGT2_BOVIN; AGT2_HUMAN; AGT2_MOUSE; AGT2_PONAB; AGT2_RAT; FFAR2_HUMAN; FFAR2_MOUSE; FFAR3_HUMAN; GATM_RAT; HOA1_AZOSB; HOA1_AZOVD; HOA1_BURCJ; HOA1_BURP8; HOA1_BURS3; HOA1_BURVG; HOA1_BURXL; HOA1_COMTE; HOA1_CUPNH; HOA1_DECAR; HOA1_FRASN; HOA1_METPP; HOA1 | ChEBI |
| Hazard | C: Corrosive | Acros Organics |
| Patent Database Links | EP0962459; EP1024134; EP1082127; EP1116719; EP1229031; EP1344769; EP1564200; EP1604646; EP1623712; EP1700849; EP1745791; EP1852433; US2001031489; US2002137660; US2002143037; US2002156094; US2003018013; US2003055208; US2003077595; US2003082830; US200309680 | ChEBI |
| PUBCHEM_PATENT_ID | EP1023093A1; US6165217; WO1999017817A1 | IBM Patent Data |
| H phrase | H412: Harmful to aquatic life with long lasting effects | Acros Organics |
| H phrase | H412: Harmful to aquatic life with long lasting effects; H314: Causes severe skin burns and eye damage | Acros Organics |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting | Acros Organics |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue r | Acros Organics |
| R phrase | R34: Causes burns. | Acros Organics |
| R phrase | R34: Causes burns.; R52/53: Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36: Wear suitable protective clothing.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.