| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 28th, 2004 | 6 | Yes |
Popular Name: Butyric acid Butyric acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 105-72-6 , 107-92-6 , 156-54-7 , 1977-33-9 , 5743-36-2 , 589-39-9 , 62327-34-8 , [107-92-6] , [2008-41-5]
107-92-6; Butanoate; Butanoic acid; Butyrate; Butyric acid; C00246
156-54-7; D08998; Sodium butyrate (USP)
| 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) | 1.00 | 3.61 | -43.26 | 0 | 2 | -1 | 40 | 87.098 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 7 | Acros Organics |
| Melting_Point | 8? | Alfa-Aesar |
| Melting_Point | 8° | Alfa-Aesar |
| BP [°C] | 162 - 165 | Acros Organics |
| Boiling_Point | 162-164? | Alfa-Aesar |
| Boiling_Point | 162-164° | Alfa-Aesar |
| BP | 163 | TCI |
| ALOGPS_SOLUBILITY | 2.39e+02 g/l | DrugBank-experimental |
| M.P | 23-26o C | Indofine |
| Mp [°C] | 250 - 253 | Acros Organics |
| MP | 253 | TCI |
| UniProt Database Links | 2ENR_CLOTY; AAE11_ARATH; ABHEB_BOVIN; ABHEB_HUMAN; ABHEB_MOUSE; ABHEB_PONAB; ABHEB_RAT; ACDS_CLOAB; ACKA_METTE; ACKA_SALTY; ACS2A_HUMAN; ACS2B_HUMAN; ACSA_MYCTU; ACSM1_BOVIN; ACSM1_HUMAN; ACSM1_MOUSE; ACSM2_MOUSE; ACSM2_RAT; ACSM3_HUMAN; ACSM3_MOUSE; ACSM | ChEBI |
| Melting_Point | >300? | Alfa-Aesar |
| Melting_Point | >300° | Alfa-Aesar |
| Hazard | C: Corrosive | Acros Organics |
| UniProt Database Links | CCDB1_HUMAN; HACD3_HUMAN; HDA19_ARATH; HDAC9_MOUSE | ChEBI |
| PUBCHEM_PATENT_ID | EP0559860B1; US5093370; US5364556; WO1993007234A1 | IBM Patent Data |
| Patent Database Links | EP1361223; EP1386902; EP1514871; EP1535921; EP1658846; EP1714676; EP1779863; EP1797871; EP1917869; EP1942189; EP1961719; GB2230527; US2002016322; US2002176888; US2003207919; US2004029918; US2004214890; US2005256185; US2006135755; US2007178140; US200718409 | ChEBI |
| H phrase | H314: Causes severe skin burns and eye damage | Acros Organics |
| H phrase | H314: Causes severe skin burns and eye damage; H302: Harmful if swallowed | Acros Organics |
| H phrase | H335: May cause respiratory irritation | Acros Organics |
| H phrase | H335: May cause respiratory irritation; H315: Causes skin irritation; H319: Causes serious eye irritation | Acros Organics |
| Target | HDAC | Selleck Chemicals |
| Target | Others | Selleck Chemicals |
| 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; P310: Immediately call a POISON CENTER or doctor/physician; P303 + P361 + P353: IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water/sh | Acros Organics |
| R phrase | R34: Causes burns. | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin. | 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 |
| 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 |
| SOLUBILITY | soluble | Indofine |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HDAC3-3-E | Histone Deacetylase 3 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 9000 | 1.18 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HDAC3_HUMAN | O15379 | Histone Deacetylase 3, Human | 9000 | 1.18 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| BMAL1:CLOCK,NPAS2 activates circadian gene expression | |
| Circadian Clock | |
| Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants | |
| Constitutive Signaling by NOTCH1 PEST Domain Mutants | |
| HDACs deacetylate histones | |
| NOTCH1 Intracellular Domain Regulates Transcription | |
| p75NTR negatively regulates cell cycle via SC1 | |
| PPARA activates gene expression | |
| Regulation of lipid metabolism by Peroxisome proliferator-activated receptor alp | |
| REV-ERBA represses gene expression | |
| RORA activates circadian gene expression | |
| Transcriptional activation of mitochondrial biogenesis | |
| Transcriptional regulation of white adipocyte differentiation |
No pre-computed analogs available. Try a structural similarity search.