| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 26th, 2006 | 4 | Yes |
Popular Name: acetic acid acetic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 114460-21-8 , 1186-52-3 , 127-08-2 , 15956-28-2 , 194787-05-8 , 3473-63-0 , 542-10-9 , 546-89-4 , 557-34-6 , 5743-26-0 , 5970-45-6 , 64-19-7 , 64-19-7; 71-50-1 , 71-48-7 , 7335-65-1 , 758-12-3 , [3473-63-0]
546-89-4; D08134; Lithium acetate; Quilonorm (TN)
5743-26-0; Calcium acetate (JAN); Calcium acetate monohydrate; D02257
64-19-7; 71-50-1; ACET; acetate; acetic acid; ethanoic acid
64-19-7; Acetate; Acetic acid; C00033; Ethanoic acid
Acetic acid, ammonium salt-d7, 99 atom % D
Acetic acid, glacial, 99.9985% (metals basis)
Acetic acid, potassium salt, 99+%, for molecular biology
Acetic acid-d, for NMR, 98 atom % D
Acetic acid-d4, 99.5% (Isotopic)
Ca(OAc)2.H2O; calcium acetate; calcium acetate hydrate (1:2:1); calcium diacetate monohydrate
Calcium acetate hydrate, 99%, extra pure
CHEBI:40486; CHEBI:22169; CHEBI:2387
Cobalt(II) acetate, anhydrous, 98+%
Diacetatozirconic acid; LS-162905; Zirconium, bis(acetato-O,O')oxo-; Zirconyl acetate
LS-2535; SODIUM ACETATE; Sodium acetate, anhydrous or trihydrate
| 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) | -0.23 | 1.16 | -44.05 | 0 | 2 | -1 | 40 | 59.044 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.47e+02 g/l | DrugBank-approved |
| Mp [°C] | 110 - 113 | Acros Organics |
| BP [°C] | 116 - 117 | Acros Organics |
| Boiling_Point | 118.1? | Alfa-Aesar |
| Boiling_Point | 118.1° | Alfa-Aesar |
| Boiling_Point | 118? | Alfa-Aesar |
| Boiling_Point | 118° | Alfa-Aesar |
| Mp [°C] | 15 - 16 | Acros Organics |
| Mp [°C] | 157 - 161 | Acros Organics |
| Melting_Point | 16.6? | Alfa-Aesar |
| Melting_Point | 16.6° | Alfa-Aesar |
| Melting_Point | 17? | Alfa-Aesar |
| Melting_Point | 17° | Alfa-Aesar |
| UniProt Database Links | 1A110_ARATH; 1A111_ARATH; 1A112_ARATH; 1A12_ARATH; 1A14_ARATH; 1A15_ARATH; 1A16_ARATH; 1A18_ARATH; AAE_RAUSE; AAE_RAUVE; AAM_RHOER; AB1D_ARATH; ABC3B_HUMAN; ACDA1_METAC; ACDA1_METMA; ACDA1_METTE; ACDA2_METAC; ACDA2_METMA; ACDA2_METTE; ACDA3_METAC; ACDA_ME | ChEBI |
| Melting_Point | 200? dec. | Alfa-Aesar |
| Melting_Point | 200° dec. | Alfa-Aesar |
| Melting_Point | 205? | Alfa-Aesar |
| Melting_Point | 205° | Alfa-Aesar |
| Mp [°C] | 292 | Acros Organics |
| Melting_Point | 298? | Alfa-Aesar |
| Melting_Point | 298? dec. | Alfa-Aesar |
| Melting_Point | 298° | Alfa-Aesar |
| Target | Adiponectin(Q15848)&Microsomal triglyceride transfer protein large subunit(P55157)&3-hydroxy-3-methylglutaryl-coenzyme A reductase(P04035)&Sterol O-acyltransferase 2(O75908)&Estrogen receptor(P03372)&Estrogen receptor beta(Q92731)&Phospholipase B1, membra | Herbal Ingredients Targets |
| Hazard | C: Corrosive | Acros Organics |
| Melting_Point | ca 158? dec. | Alfa-Aesar |
| Melting_Point | ca 158° dec. | Alfa-Aesar |
| Patent Database Links | EP0773220; EP0776898; EP0778022; EP0780391; EP0796845; EP0812824; EP0812845; EP0872473; EP0875508; EP0879817; EP0881356; EP0887342; EP0897914; EP0900787; EP0905130; EP0906909; EP0908457; EP0916664; EP0916675; EP0926144; EP0930297; EP0930311; EP0934943; EP | ChEBI |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H335: May cause respiratory irritation; H319: Causes serious eye irritation | Acros Organics |
| H phrase | H318: Causes serious eye damage | Acros Organics |
| H phrase | H318: Causes serious eye damage; H314: Causes severe skin burns and eye damage; H226: Flammable liquid and vapor | Acros Organics |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation; H317: May cause an allergic skin reaction | 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 eye protection/face protection | Acros Organics |
| P phrase | P280: Wear eye protection/face protection; 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 + P3 | 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 | R10: Flammable. | Acros Organics |
| R phrase | R10: Flammable.; R35: Causes severe burns. | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin.; R43: May cause sensitisation by skin contact. | Acros Organics |
| Reactome Database Links | REACT_1080; REACT_121110; REACT_15291; REACT_16974; REACT_19245; REACT_2127; REACT_21284; REACT_21363; REACT_21370; REACT_22263; REACT_22436; REACT_553; REACT_779 | ChEBI |
| S phrase | S23: Do not breathe gas/fumes/vapour/spray. | Acros Organics |
| S phrase | S23: Do not breathe gas/fumes/vapour/spray.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible | Acros Organics |
| S phrase | S24/25: Avoid contact with skin and eyes. | 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.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| PUBCHEM_PATENT_ID | US5445809; US5451392 | IBM Patent Data |
| PUBCHEM_PATENT_ID | US6160128 | IBM Patent Data |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| FYN-5-E | Tyrosine-protein Kinase FYN (cluster #5 Of 5), Eukaryotic | Eukaryotes | 900 | 2.12 | Binding ≤ 10μM |
| LCK-4-E | Tyrosine-protein Kinase LCK (cluster #4 Of 4), Eukaryotic | Eukaryotes | 640 | 2.17 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| FYN_HUMAN | P06241 | Tyrosine-protein Kinase FYN, Human | 900 | 2.12 | Binding ≤ 1μM |
| LCK_HUMAN | P06239 | Tyrosine-protein Kinase LCK, Human | 640 | 2.17 | Binding ≤ 1μM |
| FYN_HUMAN | P06241 | Tyrosine-protein Kinase FYN, Human | 900 | 2.12 | Binding ≤ 10μM |
| LCK_HUMAN | P06239 | Tyrosine-protein Kinase LCK, Human | 1300 | 2.06 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Antigen activates B Cell Receptor (BCR) leading to generation of second messenge | |
| CD28 co-stimulation | |
| CD28 dependent PI3K/Akt signaling | |
| CD28 dependent Vav1 pathway | |
| Cell surface interactions at the vascular wall | |
| Constitutive PI3K/AKT Signaling in Cancer | |
| CRMPs in Sema3A signaling | |
| CTLA4 inhibitory signaling | |
| DAP12 signaling | |
| DCC mediated attractive signaling | |
| Downstream TCR signaling | |
| EPH-ephrin mediated repulsion of cells | |
| EPH-Ephrin signaling | |
| EPHA-mediated growth cone collapse | |
| EPHB-mediated forward signaling | |
| Ephrin signaling | |
| FCGR activation | |
| Generation of second messenger molecules | |
| GPVI-mediated activation cascade | |
| Interleukin-2 signaling | |
| NCAM signaling for neurite out-growth | |
| Nef and signal transduction | |
| Nef Mediated CD4 Down-regulation | |
| Nephrin interactions | |
| Netrin mediated repulsion signals | |
| PD-1 signaling | |
| PECAM1 interactions | |
| Phosphorylation of CD3 and TCR zeta chains | |
| PIP3 activates AKT signaling | |
| Platelet Adhesion to exposed collagen | |
| Regulation of KIT signaling | |
| Regulation of signaling by CBL | |
| Role of LAT2/NTAL/LAB on calcium mobilization | |
| Sema3A PAK dependent Axon repulsion | |
| SEMA3A-Plexin repulsion signaling by inhibiting Integrin adhesion | |
| Signaling by ERBB2 | |
| Signaling by SCF-KIT | |
| Translocation of ZAP-70 to Immunological synapse | |
| VEGFA-VEGFR2 Pathway |
No pre-computed analogs available. Try a structural similarity search.