EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10202179

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10202179


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


InChI Key	BOMKFRARJMTKCQ-UHFFFAOYSA-N
Smiles	Oc1ccc(c(Cl)c1)-c1cc(Cl)ccc1Cl
InChI	InChI=1S/C12H7Cl3O/c13-7-1-4-11(14)10(5-7)9-3-2-8(16)6-12(9)15/h1-6,16H

InChI Key

BOMKFRARJMTKCQ-UHFFFAOYSA-N

Smiles

Oc1ccc(c(Cl)c1)-c1cc(Cl)ccc1Cl

InChI

InChI=1S/C12H7Cl3O/c13-7-1-4-11(14)10(5-7)9-3-2-8(16)6-12(9)15/h1-6,16H

Property Name	Value
Molecular Formula	C12H7Cl3O1
Molecular Weight	271.96
AlogP	5.02
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	16.0

Property Name

Value

Molecular Formula

C12H7Cl3O1

Molecular Weight

271.96

AlogP

5.02

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

16.0

Resources	Reference
CAS NUMBER	53905-33-2
NORMAN SUSDAT
PubChem	119106
ChemSpider	106421.0

Resources

Reference

CAS NUMBER

53905-33-2

NORMAN SUSDAT

PubChem

119106

ChemSpider

106421.0


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).

(1,1'-BIPHENYL)-4-OL, 2,2',5'-TRICHLORO-

Structure

Physicochemical Descriptors

Cross References