| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 8 | Yes |
Popular Name: Hexanoic acid Hexanoic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 10051-44-2 , 104809-65-6 , 142-62-1 , 638-49-3 , [142-62-1]
142-62-1; C01585; Hexanoate; Hexanoic acid; Hexylic acid; n-Caproic acid
142-62-1; Hexanoate (n-C6:0); caproate; hexanoate; hexanoic acid
Hexanoic Acid [142-62-1]; (Caproic acid)
HEXANOIC ACID, SODIUM SALT, N-, [1-14C]
HEXANOIC-6,6,6-D3 ACID; [55320-69-9]
| 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) | 2.01 | 1.15 | -45 | 0 | 2 | -1 | 40 | 115.152 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 3 | Acros Organics |
| M.P | 3 °C | Indofine |
| M.P | 4 °C | Indofine |
| Melting_Point | 4? | Alfa-Aesar |
| Melting_Point | 4° | Alfa-Aesar |
| BP [°C] | 202 - 203 | Acros Organics |
| Boiling_Point | 202-203? | Alfa-Aesar |
| Boiling_Point | 202-203° | Alfa-Aesar |
| Mp [°C] | 231.2 - 233.8 | Acros Organics |
| Purity | 97% | Fluorochem |
| UniProt Database Links | AAE11_ARATH; CBACL_PSEUC; EST_GEOSE; LIPF_MYCTU; MLHB_RHOER; OR10A_DROME; OR24A_DROME; OR67B_DROME; PYRHY_SPHWJ; SFGH2_ECOLI | ChEBI |
| Hazard | C: Corrosive | Acros Organics |
| Patent Database Links | EP1510208; EP1514871; EP1591114; EP1658846; EP1714676; US2003236298; US2005256185; US2007184096; US2008118443; US2008226747; US2008279932; WO2005014569; WO2005042489; WO2005068461; WO2005089269; WO2006095183; WO2006099132; WO2007105203; WO2007106597; WO20 | ChEBI |
| H phrase | H314: Causes severe skin burns and eye damage | Acros Organics |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P310: Immediately call a POISON CENTER or doctor/physician; P305 + P351 + P338: IF IN EYES: Rinse cauti | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. | Acros Organics |
| R phrase | R34: Causes burns. | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| Reactome Database Links | REACT_15291; REACT_21370; REACT_22263; REACT_22436 | ChEBI |
| 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.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| Target | V-set domain-containing T-cell activation inhibitor 1(Q7Z7D3)&Transcription factor AP-1(P05412) | Herbal Ingredients Targets |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| S22AK-1-E | Solute Carrier Family 22 Member 20 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 9120 | 0.88 | Binding ≤ 10μM |
| Z80193-5-O | L1210 (Lymphocytic Leukemia Cells) (cluster #5 Of 12), Other | Other | 5 | 1.45 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| S22AK_MOUSE | Q80UJ1 | Solute Carrier Family 22 Member 20, Mouse | 9000 | 0.88 | Binding ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 4.6 | 1.46 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Free fatty acid receptors | |
| G alpha (q) signalling events |
