EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40166371

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40166371


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	RPXRFGDJHIVRSM-UHFFFAOYSA-N
Smiles	OC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl
InChI	InChI=1S/C12H3Cl7O/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,20H

InChI Key

RPXRFGDJHIVRSM-UHFFFAOYSA-N

Smiles

OC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl

InChI

InChI=1S/C12H3Cl7O/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,20H

Property Name	Value
Molecular Formula	C12H3Cl7O
Molecular Weight	407.8
AlogP	7.63
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H3Cl7O

Molecular Weight

407.8

AlogP

7.63

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	158076-68-7
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

158076-68-7

NORMAN SUSDAT


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(1,1'-BIPHENYL)-4-OL, 2,2',3,4',5,5',6-HEPTACHLORO-

Structure

Physicochemical Descriptors

Cross References