| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 23rd, 2006 | 7 | Yes |
Popular Name: Phenol Phenol
Find On: PubMed — Wikipedia — Google
CAS Numbers: 100-67-4 , 1003-66-3 , 108-93-0 , 108-95-2 , 13127-88-3 , 1319-77-3 , 136112-00-0 , 139-02-6 , 156150-40-2 , 16576-63-9 , 2892-89-9 , 501-97-3 , 555-24-8 , 81569-44-0 , 98-67-9 , [139-02-6]
"Phenol, 99% [for biochemistry, loose crystals]"
108-95-2; Benzenol; C00146; Hydroxybenzene; Phenic acid; Phenol; Phenylic acid
108-95-2; carbolic acid; phenol; phenylalcohol
1319-77-3; Cresol (JP16/NF); D01960
139-02-6; D05455; Phenolate sodium (USAN)
4-Hydroxybenzene propanoic acid
CHEBI:43543; CHEBI:8071; CHEBI:14777; CHEBI:25966
Fenosmolin; Fenosmoline; LS-105199; Phenosmolin
GOOD NEIGHBOR PHARMACY SORE THROAT
Lithium phenoxide, 0.6M solution in THF, AcroSeal®
Methyl 4-methylthiazole-5-carboxylate
Phenol ion; Phenoxy ion; phenoxide anion
Phenol, 99+%, for biochemistry, loose crystals
Phenol, 99.5%, extra pure, loose crystals, unstabilized
Phenol, detached crystals, 99+%
Phenol/TRIS saturated sol., for molecular biology, stabilized, DNAse, RNAse and Protease free
| 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) | 1.46 | 1.63 | -3.7 | 1 | 1 | 0 | 20 | 94.113 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP | 181 | TCI |
| Boiling_Point | 181? | Alfa-Aesar |
| Boiling_Point | 181° | Alfa-Aesar |
| BP [°C] | 182 | Acros Organics |
| Boiling_Point | 182? | Alfa-Aesar |
| Boiling_Point | 182° | Alfa-Aesar |
| Melting_Point | 208? | Alfa-Aesar |
| Melting_Point | 208° | Alfa-Aesar |
| Mp [°C] | 39 - 42 | Acros Organics |
| ALOGPS_SOLUBILITY | 4.66e+01 g/l | DrugBank-approved |
| Melting_Point | 40-42? | Alfa-Aesar |
| Melting_Point | 40-42° | Alfa-Aesar |
| Melting_Point | 40-43? | Alfa-Aesar |
| Melting_Point | 40-43° | Alfa-Aesar |
| Mp [°C] | 40.5 | Acros Organics |
| MP | 42 | TCI |
| BP [°C] | 67 | Acros Organics |
| Melting_Point | >300? | Alfa-Aesar |
| Melting_Point | >300° | Alfa-Aesar |
| UniProt Database Links | ACDH_PSEUF; APO1_AGRAE; APO1_COPRA; CATA_ACICA; CATA_ACIGI; DIR5_ARATH; DIR6_ARATH; ESTE_PSEFL; ESTE_VIBMI; GALE_ECOLI; HOA_PSEUF; HPAB_ECOLX; HPAH_ACIBA; HPAH_GEOTN; HQD2_CANAL; MCPC_SALTY; OMT12_DICDI; PERC_AEDAE; PERC_ANOGA; PERC_DROME; PH2M_TRICU; PHE | ChEBI |
| UniProt Database Links | AMOA_AERHY | ChEBI |
| Patent Database Links | EP0794177; EP0796845; EP0811619; EP0816346; EP0826677; EP0832967; EP0844246; EP0846673; EP0847997; EP0872482; EP0882715; EP0891974; EP0895991; EP0902014; EP0902020; EP0902023; EP0911315; EP0921141; EP0928791; EP0930307; EP0958861; EP0972770; EP0980869; EP | ChEBI |
| Patent Database Links | EP1614410; EP1961719; GB2262096; US2004023939; US2006065875; US2007178057; WO2005079866 | ChEBI |
| Hazard | F: Highly flammable | Acros Organics |
| Hazard | F: Highly flammable; C: Corrosive | Acros Organics |
| H phrase | H311: Toxic in contact with skin | Acros Organics |
| H phrase | H311: Toxic in contact with skin; H331: Toxic if inhaled; H314: Causes severe skin burns and eye damage; H318: Causes serious eye damage; H341: Suspected of causing genetic defects; H373: May cause damage to organs through prolonged or repeated exposure | Acros Organics |
| H phrase | H311: Toxic in contact with skin; H331: Toxic if inhaled; H341: Suspected of causing genetic defects; H314: Causes severe skin burns and eye damage; H373: May cause damage to organs through prolonged or repeated exposure; H301: Toxic if swallowed | Acros Organics |
| H phrase | H314: Causes severe skin burns and eye damage | Acros Organics |
| H phrase | H314: Causes severe skin burns and eye damage; H335: May cause respiratory irritation; H225: Highly flammable liquid and vapor; EUH019: May form explosive peroxides; H351: Suspected of causing cancer | Acros Organics |
| H phrase | H331: Toxic if inhaled | Acros Organics |
| H phrase | H331: Toxic if inhaled; H341: Suspected of causing genetic defects; H373: May cause damage to organs through prolonged or repeated exposure; H318: Causes serious eye damage; H311: Toxic in contact with skin; H301: Toxic if swallowed | Acros Organics |
| H phrase | H341: Suspected of causing genetic defects | Acros Organics |
| H phrase | H341: Suspected of causing genetic defects; H351: Suspected of causing cancer; H372: Causes damage to organs through prolonged or repeated exposure if inhaled; H314: Causes severe skin burns and eye damage; H331: Toxic if inhaled; H311: Toxic in contact w | 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; P302 + P350: IF ON SKIN: Gently wash with plenty of soap and water; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P305 + P351 + P338: IF IN EYES: Rin | 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; P301 + P330 + P331: IF SWALLOWED: rinse | 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 |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P280: Wear protective gloves/protec | Acros Organics |
| R phrase | R11: Highly flammable. | Acros Organics |
| R phrase | R11: Highly flammable.; R19: May form explosive peroxides.; R34: Causes burns. | Acros Organics |
| R phrase | R23/24/25: Toxic by inhalation, in contact with skin and if swallowed. | Acros Organics |
| R phrase | R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.; R34: Causes burns.; R40: Limited evidence of a carcinogenic effect.; R48/20/21/22: Harmful : danger of serious damage to health by prolonged exposure through inhalation, in contact wi | Acros Organics |
| R phrase | R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.; R34: Causes burns.; R48/20/21/22: Harmful : danger of serious damage to health by prolonged exposure through inhalation, in contact with skin and if swallowed.; R68: Possible risks of | Acros Organics |
| Reactome Database Links | REACT_228; REACT_6815; REACT_6897 | ChEBI |
| S phrase | S16: Keep away from sources of ignition - No smoking. | Acros Organics |
| S phrase | S16: Keep away from sources of ignition - No smoking.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S29: Do not empty into drains.; S36/37/39: Wear suitable protective clothing, gloves and eye/face pr | Acros Organics |
| S phrase | S24/25: Avoid contact with skin and eyes. | Acros Organics |
| S phrase | S24/25: Avoid contact with skin and eyes.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S28A: After contact with skin, wash immediately with plenty of water.; S36/37/39: Wear suitable protective cloth | Acros Organics |
| S phrase | S28A: After contact with skin, wash immediately with plenty of water. | Acros Organics |
| Hazard | T: Toxic | Acros Organics |
| Hazard | T: Toxic; C: Corrosive | Acros Organics |
| PUBCHEM_PATENT_ID | US4321343 | IBM Patent Data |
| PUBCHEM_PATENT_ID | US5874291 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH12-9-E | Carbonic Anhydrase XII (cluster #9 Of 9), Eukaryotic | Eukaryotes | 9200 | 1.01 | Binding ≤ 10μM |
| CAH2-5-E | Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic | Eukaryotes | 5500 | 1.05 | Binding ≤ 10μM |
| CAH3-1-E | Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic | Eukaryotes | 2700 | 1.11 | Binding ≤ 10μM |
| CAH4-8-E | Carbonic Anhydrase IV (cluster #8 Of 16), Eukaryotic | Eukaryotes | 9500 | 1.00 | Binding ≤ 10μM |
| CAH9-3-E | Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic | Eukaryotes | 8800 | 1.01 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 5500 | 1.05 | Binding ≤ 10μM |
| CAH3_HUMAN | P07451 | Carbonic Anhydrase III, Human | 2700 | 1.11 | Binding ≤ 10μM |
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 9500 | 1.00 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 8800 | 1.01 | Binding ≤ 10μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 9200 | 1.01 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Cytosolic sulfonation of small molecules | |
| Glucuronidation |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Regulation of gene expression by Hypoxia-inducible Factor | |
| Reversible hydration of carbon dioxide |
No pre-computed analogs available. Try a structural similarity search.