Standard Compound Records

Database Entry: cq_10178

2D-Structure

3D-Structure

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Basic Information

Name:Pentachloronitrobenzene;Quintozene;PCNB
Synonyms:Pentachloronitrobenzene;Quintozene;PCNB;101 brand pcnb 75 Wettable;39378-26-2;4-05-00-00728 (Beilstein Handbook Reference);55353-34-9;56573-57-0;82-68-8;AI-23024;AI3-23024;Avicol;Avicol (pesticide);Avicol, pesticide (VAN);BRN 1914324;Batrilex;Benzene, nitropentachloro-;Benzene, pentachloronitro-;Botrilex;Brassicol;Brassicol 75;Brassicol super;CCRIS 495;Caswell No. 640;Chinozan;EINECS 201-435-0;EPA Pesticide Chemical Code 056502;Earthcide;Fartox;Folosan;Fomac 2;Fungiclor;GC 3944-3-4;Gustafson Terraclor 80% Dust Concentrate;HOE 026014;HSDB 1749;KOBU;KP 2;Kobutol;Liro-PCNB;Marisan forte;NCI-C00419;NSC 58427;Nitropentachlorobenzene;Olin Terraclor 75% Wettable Powder;Olin Terraclor 90% Dust Concentrate;Olin Terraclor Technical Grade PCNB 99% Soil Fungicide;Olpisan;PENTACHLORONITROBENZENE;PKhNb;Pcnb 100;Pcnb Technical Material for Manufacturing Purposes Only;Pentachlornitrobenzol [German];Pentachloronitrobenzol;Pentagen;Phomasan;Quinosan;Quintobenzene;Quintocene;Quintozen;Quintozene [BSI:ISO];RCRA waste no. U185;RCRA waste number U185;RTU 1010;Saniclor 30;Technical Grade PCNB 95%;Terrachlor;Terraclor;Terraclor 30 G;Terrafun;Terrazan;Tilcarex;Tri-pcnb;Tritisan;1,2,3,4,5-pentachloro-6-nitro-benzene
Molecular Weight:295.3347
Formula:C6Cl5NO2
CAS:39378-26-2;55353-34-9;56573-57-0;82-68-8
Isomeric SMILES:C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]
Canonical SMILES:C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]
InChI:InChI=1/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9
Experimental Water Solubility:0.44 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):4.64 [SANGSTER (1994)]
Predicted LogP(octanol-water):5.28 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14338
PubChem SID:149700
PubChem CID:6720
ChemIDplus:000082688
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
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NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C413911,12,1466148.5N_AN_AN_A
2C411813,9,544132.0N_AN_AN_A
3C412813,10,654132.0N_AN_AN_A
4C49711,8,322133.5N_AN_AN_A
5C410712,8,432133.5N_AN_AN_A
6C4869,10,211142.0N_AN_AN_A
7N141013,1,71212N_AN_AN_AN_A
8O11141313N_AN_AN_AN_A
9O75141413N_AN_AN_AN_A
10Cl54111010N_AN_AN_AN_A
11Cl64121110N_AN_AN_AN_A
12Cl33988N_AN_AN_AN_A
13Cl431098N_AN_AN_AN_A
14Cl22877N_AN_AN_AN_A

Mass Spectra related

C12N14 Mass data:292.837166799
C13N14 Mass data:298.857295826
C12N15 Mass data:293.834201693
C13N15 Mass data:299.854330719

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: