UCSF

ZINC00897142

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2004 8 Yes

Popular Name: p-Cresol p-Cresol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 106-44-5 , 1319-77-3 , 144255-42-5 , 28503-70-0 , 589-91-3 , 7731-28-4 , 7731-29-5 , 84989-04-8

Other Names:

"p-Cresol, 99%"

1-Hydroxy-4-methylbenzene; 1-Methyl-4-hydroxybenzene; 4-Cresol; 4-Hydroxytoluene; 4-Methylphenol; 4-methylphenol (p-cresol); AI3-00150; CCRIS 647; Cresol, all isomers; Cresol, p-; Cresol, p-isomer; Cresol, para-; EINECS 203-398-6; FEMA No. 2337; FEMA Numb

1-hydroxy-4-methylbenzene; 4-methylphenol; p-Kresol; p-methylphenol; p-tolyl alcohol; paracresol

1-Hydroxy-4-methylbenzene;1-Methyl-4-hydroxybenzene;4-(Pentafluorosulfanyl)phenol;4-Cresol;4-Hydroxytoluene;4-Methyl phenol;4-Methyl-phenol;4-Methylphenol;p-Cresol;p-Cresylate;p-Cresylic acid;p-Hydroxytoluene;p-Kresol;p-Methyl phenol;p-Methylhydroxybenzen

1-Methyl-4-hydroxybenzene; 1-hydroxy-4-methylbenzene; 4-Hydroxytoluene; 4-cresol; 4-methylphenol; 4-methylphenol (p-cresol); Cresol, all isomers; Cresol, p-; Cresol, p-isomer; Cresol, para-; Para-cresylic acid; Paramethyl phenol; TOLUENE,4-HYDROXY (PARA-C

106-44-5; 4-Cresol; 4-Hydroxytoluene; 4-Methylphenol; C01468; p-Cresol

106-44-5; 4-cresol; 4-hydroxytoluene; 4-methylphenol; CPD-108; p-cresol; p-hydroxytoluene

1319-77-3; Cresol; nsc21061

2,3,5,6-Tetrafluoro-4-(Trifluoromethyl)Phenol [2787-79-3]

3-(Trifluoromethylthio)Phenol [3823-40-3]

4-(Methyl-d3)-phenol

4-(Trifluoromethoxy)Phenol [828-27-3]

4-(Trifluoromethylthio)Phenol [461-84-1]

4-Cresol

4-Hydroxybenzotrifluoride [402-45-9]; (4-(Trifluoromethyl)Phenol)

4-Hydroxybenzyl Alcohol [623-05-2]

4-HYDROXYBENZYL ALCOHOL; [623-05-2]

4-Hydroxypropiophenone [70-70-2]

4-HYDROXYPROPIOPHENONE; [70-70-2]

4-Methylcyclohexanol, cis + trans

4-Methylcyclohexanol, cis + trans, 98%

4-Methylphenol

4-Methylphenol sodium salt; EINECS 214-335-7; HSDB 5445; LS-55440; Phenol, 4-methyl-, sodium salt; Sodium 4-methylphenolate; Sodium 4-methylphenoxide; Sodium p-cresolate; Sodium p-cresoxide; Sodium p-methylphenolate; Sodium p-methylphenoxide; p-Cresol, so

CHEBI:1816; CHEBI:44726; CHEBI:20352; CHEBI:11981

cis-4-Methylcyclohexanol

cis-4-Methylcyclohexanol, 98%

Cresol

Cresol (mixture of isomers)

MFCD00001449

MFCD00002376

MFCD00061534

MFCD00064170

MFCD00064171

MFCD00151099

MFCD00191248

P-cresol hydrate

p-Cresol hydrate 90 %

p-Cresol, 99%

p-Cresol, 99+%, pure

P-CRESOLHYDRATE

Titanium(IV) cresylate

Titanium(IV) methylphenoxide, tech.

trans-4-Methylcyclohexanol

trans-4-Methylcyclohexanol, 98%

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) 1.91 2.31 -3.68 1 1 0 20 108.14 0 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 10? Alfa-Aesar
Melting_Point 10° Alfa-Aesar
Melting_Point 36? Alfa-Aesar
Melting_Point 36° Alfa-Aesar
Melting_Point 41? Alfa-Aesar
Melting_Point 41° Alfa-Aesar
MP 114-122 °C(lit.) Indofine
MP 148-151o C Indofine
Boiling_Point 171-173? Alfa-Aesar
Boiling_Point 171-173° Alfa-Aesar
Boiling_Point 172-173? Alfa-Aesar
Boiling_Point 172-173° Alfa-Aesar
Boiling_Point 173-175? Alfa-Aesar
Boiling_Point 173-175° Alfa-Aesar
BP 192 TCI
ALOGPS_SOLUBILITY 2.31e+01 g/l DrugBank-experimental
Boiling_Point 201-202? Alfa-Aesar
Boiling_Point 201-202° Alfa-Aesar
BP [°C] 202 Acros Organics
Boiling_Point 230-240?/0.01mm Alfa-Aesar
Boiling_Point 230-240°/0.01mm Alfa-Aesar
Mp [°C] 32 - 34 Acros Organics
Melting_Point 32-34? Alfa-Aesar
Melting_Point 32-34° Alfa-Aesar
MP 36-38 °C(lit.) Indofine
Purity 95% Fluorochem
therap antiinfectant MicroSource Spectrum
UniProt Database Links CY4C_PSEPU; DH4C_PSEPU; HPDL_CLOD6; HPDL_CLODC; HPDL_CLODI; HPDL_CLODR; HPDL_CLOSL; HPDS_CLOD6; HPDS_CLODC; HPDS_CLODI; HPDS_CLODR; HPDS_CLOSL; OR1_ANOGA; THIH_ECOLI; THIH_SALTY; TMOA_PSEME; TMOB_PSEME; TMOD_PSEME; TMOE_PSEME; TSAM1_COMTE; TYRO_PHONA ChEBI
Therapy disinfectant SMDC Pharmakon
Patent Database Links EP1498406; EP1508568; EP1674133; EP1679061; EP1710239; EP1767185; US2003144275; US2004023939; US2005014721; US2006065875; US2007190159; US2007264352; WO2005051385; WO2006031674 ChEBI
H phrase H301: Toxic if swallowed; H311: Toxic in contact with skin; H314: Causes severe skin burns and eye damage Acros Organics
H phrase H318: Causes serious eye damage 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; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P302 + P350: IF ON SKIN: Gently wash with plenty of soap and water; P305 + P351 + P338: IF IN EYES: Rin Acros Organics
R phrase R24/25: Toxic in contact with skin and if swallowed. Acros Organics
R phrase R24/25: Toxic in contact with skin and if swallowed.; R34: Causes burns. Acros Organics
S phrase S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
S phrase S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). Acros Organics
SOLUBILITY Soluble in Alkaline Hydroxides & methanol Indofine
SOLUBILITY Souble in 5% in acetone Indofine
Hazard T: Toxic Acros Organics
MP ~115o C Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 4900 0.93 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 1.81970086 1.53 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 1.81970086 1.53 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Neurotransmitter Clearance In The Synaptic Cleft
Synthesis of PC
Synthesis, secretion, and deacylation of Ghrelin

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