EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90164347

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90164347


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


InChI Key	QUUXIRZLTXYDLY-UHFFFAOYSA-N
Smiles	OC1=C(Cl)C=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl
InChI	InChI=1S/C12H5Cl5O/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4,18H

InChI Key

QUUXIRZLTXYDLY-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C12H5Cl5O/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4,18H

Property Name	Value
Molecular Formula	C12H5Cl5O
Molecular Weight	339.88
AlogP	6.33
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	18.0

Property Name

Value

Molecular Formula

C12H5Cl5O

Molecular Weight

339.88

AlogP

6.33

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

18.0

Resources	Reference
CAS NUMBER	149589-56-0
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

149589-56-0

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',3,4',5,5'-PENTACHLORO-

Structure

Physicochemical Descriptors

Cross References