| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 22nd, 2005 | 5 | No |
Popular Name: Acetohydroxamic acid Acetohydroxamic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 546-88-3 , 643-38-9 , [546-88-3]
546-88-3; Acetohydroxamic acid (USP/INN); D00220; Lithostat (TN)
546-88-3; Acetohydroxamic acid; C06808
546-88-3; Acetohydroxamic acid; Prestwick_38
Acetohydroxamic acid (USP/INN)
Acetohydroxamic acid [USAN:INN]
acetohydroxamic acid; acide acetohydroxamique; acido acetohidroxamico; acidum acetohydroxamicum
Acide acetohydroxamique [French]
Acido acetohidroxamico [Spanish]
Acidum acetohydroxamicum [Latin]
| 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) | -0.86 | -1.54 | -12.98 | 2 | 3 | 0 | 49 | 75.067 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 5.09e+02 g/l | DrugBank-approved |
| Mp [°C] | 86 - 90 | Acros Organics |
| Melting_Point | 86-90? | Alfa-Aesar |
| Melting_Point | 86-90° | Alfa-Aesar |
| MP | 88-90° | Oakwood Chemical |
| purity | 9.500000000000000e+001 | Enamine Building Blocks |
| MP | 90 - 92 | Enamine Building Blocks |
| MP | 90...92 | Enamine Building Blocks |
| MP | 91 - 92 | Enamine Building Blocks |
| MP | 92 | TCI |
| MP | 92 - 92 | Enamine Building Blocks |
| MP | 92 - 94 | Enamine Building Blocks |
| purity | 95 | Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 95+% | Matrix Scientific |
| Purity | 97% | Fluorochem |
| UniProt Database Links | AHR_CAEEL; HETN_HAEDE; HFA1A_ARATH; HFA1B_ARATH; HFA1E_ARATH; HFA2A_ORYSJ; HFA2B_ORYSJ; HFA2C_ORYSJ; HFA2D_ORYSJ; HFA2E_ORYSJ; HFA4A_ARATH; HFA4B_ORYSJ; HFA4C_ARATH; HFA4D_ORYSJ; HFA6A_ARATH; HFA6A_ORYSJ; HFA6B_ARATH; HFA6B_ORYSJ; HFA7A_ARATH; HFA7B_ARATH | ChEBI |
| Patent Database Links | EP1443046; US2004116428; US2004171543; US2005085508; US2005137214; US2007179118; US2007207222; WO2007103687 | ChEBI |
| H phrase | H360D: May damage the unborn child | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| P phrase | P201: Obtain special instructions before use | Acros Organics |
| P phrase | P201: Obtain special instructions before use; P308 + P313: IF exposed or concerned: Get medical advice/attention | Acros Organics |
| R phrase | R61: May cause harm to the unborn child. | Acros Organics |
| S phrase | S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). | Acros Organics |
| S phrase | S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).; S53: Avoid exposure - obtain special instructions before use. | Acros Organics |
| Hazard | T: Toxic | Acros Organics |
| Therapy | urease inhibitor, antiurolithic, antbacterial | SMDC Pharmakon |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH2-4-E | Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic | Eukaryotes | 47 | 2.05 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 47 | 2.05 | Binding ≤ 1μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 47 | 2.05 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Reversible hydration of carbon dioxide |
No pre-computed analogs available. Try a structural similarity search.