DICL_CP_0307669 - DICL Database

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0307669

PubChem CID

1732

Molecular Formula

C₇H₇ClO

Molecular Weight

142.585 g/mol

Synonyms/Alias

[4-Chloro-3-methylphenol; Chlorocresol; 59-50-7; 4-Chloro-m-cresol; p-Chloro-m-cresol; Parol; Phenol; 4-chloro-3-methyl-; 4-Chloro-3-cresol; Ottafact; Baktol; p-Chlorocresol; Candaseptic; 2-Chloro-5-h...[4-Chloro-3-methylphenol; Chlorocresol; 59-50-7; 4-Chloro-m-cresol; p-Chloro-m-cresol; Parol; Phenol; 4-chloro-3-methyl-; 4-Chloro-3-cresol; Ottafact; Baktol; p-Chlorocresol; Candaseptic; 2-Chloro-5-hydroxytoluene; Baktolan; Parmetol; Peritonan; Raschit; Aptal; Rasen-Anicon; 4-Chloro-5-methylphenol; PCMC; Preventol CMK; Raschit K; p-Chlor-m-cresol; 6-Chloro-3-hydroxytoluene; 3-METHYL-4-CHLOROPHENOL; 2-Chloro-hydroxytoluene; Parachlorometacresol; Chlorocresolum; 4-Chloro-3-methyl phenol; m-Cresol; 4-chloro-; NSC 4166; Rcra waste number U039; para-Chloro-meta-cresol; CHEBI:34395; NSC-4166; MFCD00002323; DTXSID4021717; 1-Chloro-2-methyl-4-hydroxybenzene; NCGC00091338-01; Chlorcresolum; Chlorkresolum; Chlorocresolo; Chlorokresolum; Perol; 36W53O7109; Chloro-3-cresol; DTXCID601717; Clorocresolo [DCIT]; Clorocresol [Spanish]; Caswell No. 185A; Chlorocresolum [Latin]; Clorocresol; Clorocresolo; Clorocresol [INN-Spanish]; CAS-59-50-7; Chlorocresolum [INN-Latin]; CCRIS 1938; 4-chloro-meta-cresol; HSDB 5198; 4-Chloro-1-hydroxy-3-methylbenzene; EINECS 200-431-6; 4-chloro-3-methyl-phenol; RCRA waste no. U039; EPA Pesticide Chemical Code 064206; BRN 1237629; Lysochlor; Chlorocresol [USAN:INN:NF]; AI3-00075; UNII-36W53O7109; Spectrum_000130; 2p7a; 4-chlor-3-methylphenol; Chlorocresol (NF/INN); Spectrum2_000002; Spectrum4_000278; Spectrum5_000705; CHLOROCRESOL [II]; CHLOROCRESOL [MI]; 4-chloro-5-methyl-phenol; CHLOROCRESOL [INN]; WLN: QR DG C; CHLOROCRESOL [HSDB]; CHLOROCRESOL [USAN]; EC 200-431-6; SCHEMBL12344; CHLOROCRESOL [MART.]; KBioGR_000776; KBioSS_000590; MLS002152924; BIDD:ER0169; CHLOROCRESOL [WHO-DD]; CHLOROCRESOL [WHO-IP]; DivK1c_000768; Phenol; 4-chloro-5-methyl-; SPECTRUM1500178; SPBio_000003; CHEMBL1230222; 4-Chloro-3-methylphenol; 99%; HMS502G10; KBio1_000768; KBio2_000590; KBio2_003158; KBio2_005726; NSC4166; NINDS_000768; HMS1920O03; HMS2091C14; HMS3652F13; HMS3885P09; Pharmakon1600-01500178; CHLOROCRESOL [EP MONOGRAPH]; HY-B1284; Tox21_111116; Tox21_201293; Tox21_300054; BDBM50527069; CCG-39979; HSCI1_000352; NSC756680; s4209; STL268900; CHLOROCRESOLUM [WHO-IP LATIN]; AKOS000120242; Tox21_111116_1; CS-4678; NSC-756680; Chlorocresol (4-Chloro-3-methylphenol); IDI1_000768; NCGC00091338-02; NCGC00091338-03; NCGC00091338-04; NCGC00091338-06; NCGC00254021-01; NCGC00258845-01; 4-Chloro-3-methylphenol; technical grade; AC-14332; LS-13269; SMR001224524; SBI-0051308.P003; 4-Chloro-3-methylphenol; analytical standard; NS00006064; SW219289-1; EN300-20372; 4-Chloro-3-methylphenol; >=98.0% (HPLC); D03468; AB00051939_02; AB00051939_03; Q302865; SR-05000002033; 4-Chloro-3-methylphenol 100 microg/mL in Methanol; Q-200453; SR-05000002033-1; BRD-K89056082-001-03-6; F0001-1543; Z104477910; InChI=1/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4;9H;1H; 43M]

InChI Key

CFKMVGJGLGKFKI-UHFFFAOYSA-N

InChI

InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3

IUPAC Name

4-chloro-3-methylphenol

CAS Number

2956543-59-0

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

16 16 0 0 0 0 0 0 0 0999 V2000
2.1651 -0.7550 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8094 -0.1497 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6185 1.245...

Download SDF File (1405 bytes)

Experimental Data

Activity Data

Target Ion Channel

Ryanodine receptor 1

Uniprot Accession Number

P11716

Function

Agonist

Species

Oryctolagus cuniculus (Rabbit)

IC₅₀

N/A (Not available)

EC₅₀

EC₅₀: 24000 nM

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.4

Holding Potential

Not specified

Temperature

37 °C

Test Method

Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay

Test Species

Not specified

Binding Information

Binding Site

Transmembrane domain

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1021/jm050708u

URL

N/A (Not available)

PMID

16854055

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

2.354

Complexity

37.8538

TPSA (Å²)

20.23

H-Bond Donors

H-Bond Acceptors

Ring Count

New Search

Molecular Details

Basic Molecular Information

Basic Information

Structure Information

Chemical Structure Visualization

Experimental Data

Activity Data

Experimental Conditions

Binding Information

Disease Information

References

Computed Properties