Pcb 187

C12H3Cl7 — CID 40475

IUPAC1,2,4,5-tetrachloro-3-(2,4,5-trichlorophenyl)benzene
SMILESC1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl
InChIInChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-11(18)8(16)3-9(17)12(10)19/h1-3H
InChIKeyUDMZPLROONOSEF-UHFFFAOYSA-N
MW395.30 g/mol
LogP7.50
Rot. Bonds1

About Pcb 187

Pcb 187 (PubChem CID 40475) has the molecular formula C12H3Cl7 and a molecular weight of 395.30 g/mol. Its IUPAC name is 1,2,4,5-tetrachloro-3-(2,4,5-trichlorophenyl)benzene.

Molecular Properties

Compound NamePcb 187
PubChem CID40475
Molecular FormulaC12H3Cl7
Molecular Weight395.30 g/mol
Exact Mass393.80
IUPAC Name1,2,4,5-tetrachloro-3-(2,4,5-trichlorophenyl)benzene
SMILESC1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl
InChIInChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-11(18)8(16)3-9(17)12(10)19/h1-3H
InChIKeyUDMZPLROONOSEF-UHFFFAOYSA-N
XLogP7.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity298

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.30
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,2',4,4',5,5'-Hexachlorobiphenyl
CID 37034
2,2',3,3',4-Pentachlorobiphenyl
CID 40470
Pcb 77
CID 36187
3,3',5,5'-Tetrachlorobiphenyl
CID 36400
Pcb 126
CID 63090
Pcb 128
CID 38018
2,3',4,4',5-Pentachlorobiphenyl
CID 35823
Pcb 105
CID 36188
2,3,3',4,4',5-Hexachlorobiphenyl
CID 38019
Pcb 114
CID 53036
2,3',4,4',5,5'-Hexachlorobiphenyl
CID 40479
3,3',4,4',5,5'-Hexachlorobiphenyl
CID 36231

Frequently Asked Questions

What is the IUPAC name of Pcb 187?
The IUPAC name of Pcb 187 (CID 40475) is 1,2,4,5-tetrachloro-3-(2,4,5-trichlorophenyl)benzene.
What is the SMILES notation for Pcb 187?
The canonical SMILES for Pcb 187 is C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl.
What is the InChIKey of Pcb 187?
The InChIKey is UDMZPLROONOSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-11(18)8(16)3-9(17)12(10)19/h1-3H.
What are the key properties of Pcb 187?
Pcb 187 has a molecular weight of 395.30 g/mol, XLogP of 7.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for Pcb 187 is sourced from PubChem (CID 40475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).