EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30209882

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30209882


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


InChI Key	MLWKCPQXHJATBQ-UHFFFAOYSA-N
Smiles	Oc1ccc(cc1)C(=O)c1c(Cl)cccc1Cl
InChI	InChI=1S/C13H8Cl2O2/c14-10-2-1-3-11(15)12(10)13(17)8-4-6-9(16)7-5-8/h1-7,16H

InChI Key

MLWKCPQXHJATBQ-UHFFFAOYSA-N

Smiles

Oc1ccc(cc1)C(=O)c1c(Cl)cccc1Cl

InChI

InChI=1S/C13H8Cl2O2/c14-10-2-1-3-11(15)12(10)13(17)8-4-6-9(16)7-5-8/h1-7,16H

Property Name	Value
Molecular Formula	C13H8Cl2O2
Molecular Weight	265.99
AlogP	3.93
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H8Cl2O2

Molecular Weight

265.99

AlogP

3.93

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	61002-53-7
NORMAN SUSDAT
PubChem	109039
ChemSpider	98057.0

Resources

Reference

CAS NUMBER

61002-53-7

NORMAN SUSDAT

PubChem

109039

ChemSpider

98057.0


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).

(2,6-DICHLOROPHENYL) (4-HYDROXYPHENYL) KETONE

Structure

Physicochemical Descriptors

Cross References