2,3,4,5,6-Pentachloro-phenol

ID: ALA75967

Chembl Id: CHEMBL75967

Cas Number: 87-86-5

PubChem CID: 992

Product Number: P103509

Max Phase: Preclinical

Molecular Formula: C6HCl5O

Molecular Weight: 266.34

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2,3,4,5,6-Pentachloro-Phenol | Pentachlorophenol | pentachlorophenol|87-86-5|2,3,4,5,6-Pentachlorophenol|Chlorophen|Lauxtol|Penchlorol|Peratox|Permite|Pentachlorophenate|Dowicide 7|Fungifen|Liroprem|Pentacon|Permacide|Permagard|Permasan|Phenol, pentachloro-|Santophen|Sinituho|Durotox|Penwar|Glazd penta|Grundier arbezol|Penta-Kil|Term-i-trol|Chem-Tol|PENTA|Santophen 20|Pentachlorofenol|Pentachlorphenol|Preventol P|Thompson's wood fix|PCP (pesticide)|Chlon|Permatox penta|Lauxtol A|Dowicide EC-7|SaShow More⌵

Canonical SMILES:  Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

Standard InChI:  InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

Standard InChI Key:  IZUPBVBPLAPZRR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA75967

   PENTACHLOROPHENOL

2. Alternative Forms:

   

   ALA75967

   Sodium pentachlorophenate

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 266.34

Molecular Weight (Monoisotopic): 263.8470

AlogP: 4.66

#Rotatable Bonds: ┄

Polar Surface Area: 20.23

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.98

CX Basic pKa: ┄

CX LogP: 4.69

CX LogD: 2.79

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.53

Np Likeness Score: 0.30

References

1. Yamamoto K, Endo Y..  (2001)  Utility of boron clusters for drug design. Hansch-fujita hydrophobic parameters pi of dicarba-closo-dodecaboranyl groups.,  11  (17): [PMID:11527738] [10.1016/s0960-894x(01)00438-3]

2. Yasuda Y, Tochikubo K, Hachisuka Y, Tomida H, Ikeda K..  (1982)  Quantitative structure-inhibitory activity relationships of phenols and fatty acids for Bacillus subtilis spore germination.,  25  (3): [PMID:6802973] [10.1021/jm00345a016]

3. Ishikawa NK, Fukushi Y, Yamaji K, Tahara S, Takahashi K..  (2001)  Antimicrobial cuparene-type sesquiterpenes, enokipodins C and D, from a mycelial culture of Flammulina velutipes.,  64  (7): [PMID:11473426] [10.1021/np000593r]

4. Santana L, González-Díaz H, Quezada E, Uriarte E, Yáñez M, Viña D, Orallo F..  (2008)  Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors.,  51  (21): [PMID:18834112] [10.1021/jm800656v]

5. Cho Y, Ioerger TR, Sacchettini JC..  (2008)  Discovery of novel nitrobenzothiazole inhibitors for Mycobacterium tuberculosis ATP phosphoribosyl transferase (HisG) through virtual screening.,  51  (19): [PMID:18778048] [10.1021/jm800328v]

6. Causey PW, Besanger TR, Valliant JF..  (2008)  Synthesis and screening of mono- and di-aryl technetium and rhenium metallocarboranes. A new class of probes for the estrogen receptor.,  51  (9): [PMID:18412324] [10.1021/jm701561e]

7. PubChem BioAssay data set, 

8. PubChem BioAssay data set, 

9. PubChem BioAssay data set, 

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11. PubChem BioAssay data set, 

12. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP..  (2013)  Structure-based identification of OATP1B1/3 inhibitors.,  83  (6): [PMID:23571415] [10.1124/mol.112.084152]

13. Chen C, Dolla NK, Casadei G, Bremner JB, Lewis K, Kelso MJ..  (2014)  Diarylacylhydrazones: Clostridium-selective antibacterials with activity against stationary-phase cells.,  24  (2): [PMID:24360560] [10.1016/j.bmcl.2013.12.015]

14. Biour M, Ben Salem C, Chazouillères O, Grangé JD, Serfaty L, Poupon R..  (2004)  [Drug-induced liver injury; fourteenth updated edition of the bibliographic database of liver injuries and related drugs].,  28  (8-9): [PMID:15646539] [10.1016/s0399-8320(04)95062-2]

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Source

Source(2):

• Scientific Literature
• PubChem BioAssays