EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	09HKW863J6
EPA CompTox	DTXSID30867264

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

09HKW863J6

EPA CompTox

DTXSID30867264


InChI Key	ZJDCGVDEEHWEIG-UHFFFAOYSA-N
Smiles	CN1CC(C2=C(C1)C=C(C=C2)OC)C3=CC(=C(C=C3)Cl)Cl
InChI	InChI=1S/C17H17Cl2NO/c1-20-9-12-7-13(21-2)4-5-14(12)15(10-20)11-3-6-16(18)17(19)8-11/h3-8,15H,9-10H2,1-2H3

InChI Key

ZJDCGVDEEHWEIG-UHFFFAOYSA-N

Smiles

CN1CC(C2=C(C1)C=C(C=C2)OC)C3=CC(=C(C=C3)Cl)Cl

InChI

InChI=1S/C17H17Cl2NO/c1-20-9-12-7-13(21-2)4-5-14(12)15(10-20)11-3-6-16(18)17(19)8-11/h3-8,15H,9-10H2,1-2H3

Property Name	Value
Molecular Formula	C17H17Cl2N1O1
Molecular Weight	321.07
AlogP	4.58
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	12.47
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H17Cl2N1O1

Molecular Weight

321.07

AlogP

4.58

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

12.47

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	67165-56-4
NORMAN SUSDAT
FDA SRS	09HKW863J6
PubChem	68871
ChemSpider	62103.0

Resources

Reference

CAS NUMBER

67165-56-4

NORMAN SUSDAT

FDA SRS

09HKW863J6

PubChem

68871

ChemSpider

62103.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DICLOFENSINE

Structure

Physicochemical Descriptors

Cross References