| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 21st, 2008 | 8 | No |
Popular Name: Pyrocatechol Pyrocatechol
Find On: PubMed — Wikipedia — Google
CAS Numbers: 120-80-9 , 12385-08-9 , 17763-91-6 , 19481-10-8 , 4074-55-9 , [120-80-9]
12385-08-9; Benzenediol; C01785
2-benzosemiquinone; CPD-12560; o-benzosemiquinone; ortho-benzosemiquinone
2-hydroxyphenol; alpha-hydroxyphenol; o-hydroxyphenol; pyrocatechin
2-Hydroxyphenoxy radical; C05060; o-Benzosemiquinone
Catechol [120-80-9]; (1,2-Dihydroxybenzene, pyrocatechol)
Catechol;1,2-Dihydroxybenzene;Pyrocatechol
Catecholbis(trifluoromethanesulfonate)
CHEBI:135158; CHEBI:41441; CHEBI:3467; CHEBI:13950; CHEBI:23054
| 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) | 0.99 | -0.44 | -6.18 | 2 | 2 | 0 | 40 | 110.112 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 103 - 106 | Acros Organics |
| MP | 103 °C | Indofine |
| MP | 104 - 106 | Enamine Building Blocks |
| Melting_Point | 104-107? | Alfa-Aesar |
| Melting_Point | 104-107° | Alfa-Aesar |
| MP | 104...106 | Enamine Building Blocks |
| MP | 105 | TCI |
| MP | 106 | TCI |
| BP [°C] | 245 | Acros Organics |
| Boiling_Point | 245-246? | Alfa-Aesar |
| Boiling_Point | 245-246° | Alfa-Aesar |
| ALOGPS_SOLUBILITY | 7.50e+01 g/l | DrugBank-experimental |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 99% | Fluorochem |
| UniProt Database Links | AA2DA_DANRE; AA2DB_DANRE; ADA2A_DANRE; ADA2A_HUMAN; ADA2A_MOUSE; ADA2A_PIG; ADA2A_RAT; ADA2B_AMBHO; ADA2B_BOVIN; ADA2B_CAVPO; ADA2B_DANRE; ADA2B_ELEMA; ADA2B_ERIEU; ADA2B_HORSE; ADA2B_HUMAN; ADA2B_MACPR; ADA2B_MOUSE; ADA2B_ORYAF; ADA2B_PROHA; ADA2B_RAT; A | ChEBI |
| UniProt Database Links | AASS_ARATH; CAT1_CLOPF; CAT1_STAAU; CAT2_CLOPF; CAT2_ECOLX; CAT2_HAEIF; CAT2_STAAU; CAT3_ECOLX; CAT3_STAAU; CAT4_STAAU; CAT5_STAAU; CATA1_ORYSI; CATA1_ORYSJ; CATA2_ORYSI; CATA2_ORYSJ; CATA_CANFA; CATM_ACIAD; CAT_ACIAN; CAT_ACIBA; CAT_BACPU; CAT_CAMCO; CAT | ChEBI |
| PUBCHEM_PATENT_ID | EP0415641A1; EP0415641B1; EP0415642A1; EP0415642B1; EP0511826A2; EP0511826B1; EP0579424A1; EP0579424B1; EP0579425A1; EP0579425B1; EP0663396A1; EP0696588A1; EP0699390A2; EP0699390A3; EP0699390B1; EP0733622A1; EP0768298A1; EP0862860A2; EP0862860A3; EP087514 | IBM Patent Data |
| Patent Database Links | EP0786459; EP0819433; EP0842660; EP0877023; EP0928791; EP0930312; EP1057831; EP1186946; EP1232756; EP1312374; EP1428831; EP1553095; EP1602926; EP1686123; EP1743620; EP1770090; EP1808169; EP1820491; EP1849779; EP1997533; GB2216124; US2003049287; US20031110 | ChEBI |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H315: Causes skin irritation; H302: Harmful if swallowed; H312: Harmful in contact with skin | Acros Organics |
| Target | Intercellular adhesion molecule 1(P05362)&Nitric oxide synthase, inducible(P35228) | Herbal Ingredients Targets |
| 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; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P350: IF ON SKIN: Gently wash with plenty of soap and water; P302+ P352: IF ON SKIN: Wash with plent | Acros Organics |
| R phrase | R21/22: Harmful in contact with skin and if swallowed. | Acros Organics |
| R phrase | R21/22: Harmful in contact with skin and if swallowed.; R36/38: Irritating to eyes and skin. | Acros Organics |
| S phrase | S22: Do not breathe dust. | Acros Organics |
| S phrase | S22: Do not breathe dust.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37: Wear suitable gloves. | Acros Organics |
| Patent Database Links | US2005130881; US2007191368; WO2007092642 | ChEBI |
| PUBCHEM_PATENT_ID | WO2000054895A1; WO2000054896A1 | IBM Patent Data |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH12-9-E | Carbonic Anhydrase XII (cluster #9 Of 9), Eukaryotic | Eukaryotes | 8900 | 0.88 | Binding ≤ 10μM |
| CAH2-5-E | Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic | Eukaryotes | 9910 | 0.88 | Binding ≤ 10μM |
| CAH5B-8-E | Carbonic Anhydrase VB (cluster #8 Of 9), Eukaryotic | Eukaryotes | 4200 | 0.94 | Binding ≤ 10μM |
| Z50425-21-O | Plasmodium Falciparum (cluster #21 Of 22), Other | Other | 10000 | 0.88 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 9900 | 0.88 | Binding ≤ 10μM |
| CAH5B_HUMAN | Q9Y2D0 | Carbonic Anhydrase VB, Human | 4200 | 0.94 | Binding ≤ 10μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 8900 | 0.88 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 10000 | 0.88 | Functional ≤ 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.