Standard Compound Records

Database Entry: cq_01582

2D-Structure

3D-Structure

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Basic Information

Name:Pentachlorophenol;PCP
Synonyms:Pentachlorophenol;PCP;1-Hydroxy-2,3,4,5,6-pentachlorobenzene;1-Hydroxypentachlorobenzene;101802-54-4;2,3,4,5,6-Pentachlorophenol;39390-77-7;4-06-00-01025 (Beilstein Handbook Reference);87-86-5;AD 73;AI3-00134;BRN 1285380;CCRIS 1663;CM 613;CP 1309;Caswell No. 641;Chem-Penta;Chem-Tol;Chlon;Chlorophen;Dow pentachlorophenol DP-2 antimicrobial;Dowicide 7;Dowicide 7 Antimicrobial;Dowicide EC-7;Dura Treet II;Durotox;EINECS 201-778-6;EP 30 (pesticide);EPA Pesticide Chemical Code 063001;Forpen-50 Wood Preservative;Fungifen;Glazd penta;Grundier arbezol;HSDB 894;Lauxtol;Liroprem;MB 333;NCI-C54933;NCI-C55378;NCI-C56655;NSC 263497;Ontrack WE Herbicide;Ortho Triox Liquid Vegetation Killer;Osmose Wood Preserving Compound;PCP (pesticide);PENTACHLOROPHENOL;Penchlorol;Penta;Penta Concentrate;Penta WR;Penta ready;Penta-kil;Pentachloorfenol [Dutch];Pentachlorofenol;Pentachlorophenate;Pentachlorophenol [BSI:ISO];Pentachlorophenol [Polychlorophenols and their sodium salts];Pentachlorophenol [UN3155] [Poison];Pentachlorophenol, DP-2;Pentachlorophenol, dowicide EC-7;Pentachlorophenol, technical;Pentachlorphenol;Pentachlorphenol [German];Pentaclorofenolo [Italian];Pentacon;Penwar;Peratox;Permacide;Permagard;Permasan;Permatox DP-2;Permatox penta;Permite;Phenol, pentachloro-;Pol Nu;Pole topper fluid;Preventol P;RCRA waste no. U242;RCRA waste number U242;Santophen;Santophen 20;Sinituho;Term-i-trol;Thompson's wood fix;UN3155;Watershed Wood Preservative;Weed and Brush Killer;Weedone;Witophen P;Woodtreat A;2,3,4,5,6-pentachlorophenol;cryptogil oil;dowcide 7;Dura-Treet;EP 30;Forepen;lauxtol a;Osmoplastic;Oz-88;pentachlorophenol dp-2;Pol-NU;priltox;santobrite
Molecular Weight:266.33654
Formula:C6HCl5O
CAS:101802-54-4;39390-77-7;87-86-5
Isomeric SMILES:C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O
Canonical SMILES:C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O
InChI:InChI=1/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
Experimental Water Solubility:14 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.01 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):5.12 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):4.99 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C02575
PubChem SID:149915
PubChem CID:992
ChemIDplus:000087865
CHEBI:17642
HMDB:
PDB Component ID:|PCI|
MetaCyc ID:|PENTACHLOROPHENOL|
UM-BBD ID:|c0326|
BMRB ID:|pentachlorophenol|

NMR related

MMCD Experimental_NMR: expnmr_00711 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C413911,12,766150.0N_AN_A148.3
2C411813,9,544125.0N_AN_A119.9
3C412813,10,654125.0N_AN_A119.9
4C49711,8,322134.0N_AN_A131.6
5C410712,8,432134.0N_AN_A131.6
6C4869,10,211128.5N_AN_A125.2
7O7513,11212N_AN_AN_AN_A
8Cl54111010N_AN_AN_AN_A
9Cl64121110N_AN_AN_AN_A
10Cl33988N_AN_AN_AN_A
11Cl431098N_AN_AN_AN_A
12Cl22877N_AN_AN_AN_A
13H117N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:263.847003204
C13N14 Mass data:269.867132231
C12N15 Mass data:263.847003204
C13N15 Mass data:269.867132231

Miscellanea

Order_Status:DONE
Organism:ava; bur; map; fal; fra; ko; mkm; mmc; rha; avar240292; bmal243160; bpse28450; cglu196627-1; cglu196627; cpne182082; eco; meta; oihe182710; rrub269796; abo; mjl; sen
Location:Fridge C UW Box 3 C4
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;um-bbd
Similar Structure:
Comments: