UCSF

ZINC05133329

Substance Information

In ZINC since Heavy atoms Benign functionality
January 23rd, 2006 7 Yes

Other Names:

"Phenol, 99% [for biochemistry, loose crystals]"

"Phenol, 99%"

1,2-Ethanediamine, polymer with formaldehyde and phenol; Ethylenediamine, polymer with formaldehyde and phenol; Ethylenediamine-formaldehyde-phenol copolymer; Ethylenediamine-phenol-formaldehyde polymer; Formaldehyde, polymer with 1,2-ethanediamine and ph

108-95-2; Benzenol; C00146; Hydroxybenzene; Phenic acid; Phenol; Phenylic acid

108-95-2; carbolic acid; phenol; phenylalcohol

108-95-2; D00033; Liquefied phenol (JP16); Liquefied phenol (TN); Paoscle (TN); Phenol (JP16/USP); Phenol (TN); Phenol for disinfection (JP16); Phenol for disinfection (TN); Phenol, liquefied

1319-77-3; Cresol (JP16/NF); D01960

139-02-6; D05455; Phenolate sodium (USAN)

18EN; ERRE 0100; Epikote 155; Formaldehyde, polymer with (chloromethyl)oxirane and phenol; LS-69399; Phenol condensation products, with 1-chloro-2,3-epoxypropane and formaldehyde; Phenol, formaldehyde, (chloromethyl)oxirane polymer; XD 7230; XD 7855

4-Hydroxybenzene propanoic acid

Acide carbolique; Anbesol; Benzenol; Benzophenol; Campho-phenique cold sore gel; Campho-phenique gel; Campho-phenique liquid; Carbolic acid; Carbolic acid liquid; Carbolic oil; Carbolicum acidum; Carbolsaure; Cepastat lozenges; Cuticura pain relieving oin

Acide carbolique;Anbesol;Benzenol;Benzophenol;Campho-phenique cold sore gel;Campho-phenique gel;Campho-phenique liquid;Carbolic acid;Carbolic acid liquid;Carbolic oil;Carbolicum acidum;Carbolsaure;Cepastat lozenges;Cuticura pain relieving ointment;Fenol;F

AI3-01814; Acide carbolique [French]; Anbesol; Baker's P & S liquid & Ointment; Baker's P and S Liquid and Ointment; Benzene, hydroxy-; Benzenol; Campho-Phenique Cold Sore Gel; Campho-Phenique Gel; Campho-Phenique Liquid; Carbolic acid; Carbolic oil; Carb

AI3-01814; Acide carbolique [French]; Baker's P & S liquid & Ointment; Baker's P and S Liquid and Ointment; Baker's p and s; Benzene, hydroxy-; C6H6O; CCRIS 504; Campho-Phenique Cold Sore Gel; Campho-Phenique Gel; Campho-Phenique Liquid; Carbolic acid; Ca

Benzenol

C15584; Phenol

C6H5O.Na; Caswell No. 786A; EINECS 205-347-3; EPA Pesticide Chemical Code 064002; HSDB 5623; LS-105116; Phenol sodium; Phenol sodium salt; Phenol, sodium salt; Phenol, sodium salt (solid); Phenolate Sodium; Phenolate sodium [USAN]; Sodium carbolate; Sodiu

Carbolic acid

Carbolsaeure; Karbolsaeure; Oxybenzene; PhOH; Phenic acid; Phenylic alcohol; acide carbolique; acide phenique; carbolic acid; phenol

CARE ONE SORE THROAT

CEPASTAT EXTRA STRENGTH

CHEBI:43543; CHEBI:8071; CHEBI:14777; CHEBI:25966

CHLORASEPTIC SORE THROAT

Cyclohexanol

D06534; Phenol hydrate; Phenol water (TN); Phenolated water (JP16); Phenolated water for disinfection (JP16); Phenolated water for disinfection (TN)

DNC010455

EQUALINE SORE THROAT

Fenosmolin; Fenosmoline; LS-105199; Phenosmolin

GOOD NEIGHBOR PHARMACY SORE THROAT

HEALTHY ACCENTS SORE THROAT

hydrogen sulfite; phenol

Hydroxybenzene

Lithium phenoxide

Lithium phenoxide, 0.6M solution in THF, AcroSeal®

LS-195674; Phenyl (C10-C18) alkylsulfonate; Sulfonic acids, C10-18-alkane, Ph esters; Sulfonic acids, C1O-18-alkane, Ph esters

Methyl 4-methylthiazole-5-carboxylate

MFCD00002143

MFCD00002144

MFCD00013134

MFCD00013473

MFCD00014076

MFCD00129998

MFCD00133763

MFCD00149636

MFCD00212506

MFCD01075468

MFCD01632719

Monohydroxybenzene

NA

Niobium phenoxide

Phenic Acid

Phenol (JAN

Phenol ion; Phenoxy ion; phenoxide anion

Phenol water saturated sol., for molecular biology, DNAse, RNAse, Protease free, stab., free of oxides

Phenol, 99%, extra pure

Phenol, 99+%, for biochemistry, loose crystals

Phenol, 99.5%, extra pure, loose crystals, unstabilized

Phenol, 99.5%, unstab.

Phenol, ACS

Phenol, ACS, 99+%, stab.

Phenol, detached crystals

Phenol, detached crystals, 99+%

Phenol-4-d?

Phenol-4-d{1}

Phenol-d1

Phenol-d1, 95% (Isotopic)

Phenol-d6

Phenol-d{1}, 95% (Isotopic)

Phenol/Chloroform/Isoamyl alcohol (25:24:1), stabilized, for molecular biology, DNAse, RNAse and Protease free, pH 7.8-8.2

Phenol/TRIS saturated sol., for molecular biology, stabilized, DNAse, RNAse and Protease free

Phenol; bmse010026

phenolate

Phenyl alcohol

Phenyl hydroxide

Phenylic Acid

potassium phenoxide

potassiumphenolate

Sodium benzenolate

Sodium carbolate; Sodium phenate; Sodium phenoxide

sodium phenolate

Sodium phenolate trihydrate

Sodium phenoxide

SODIUM PHENOXIDE, 98%

Sodium phenylate

Sodiumbenzenolate

sodiumphenoxidetrihydrate

Titanium tetra(phenolate)

titaniumtetra

USP); Phenolate Sodium (USAN)

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

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

Vendor Notes

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

Activity (Go SEA)

Clustered Target Annotations
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
ChEMBL Target Annotations
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

Direct Reactome Annotations (via ChEBI)

Description Species
CYP2E1 reactions
Cytosolic sulfonation of small molecules
Glucuronidation

Reactome Annotations from Targets (via Uniprot)

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

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.