EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S5969B6237
EPA CompTox	DTXSID9057715

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S5969B6237

EPA CompTox

DTXSID9057715


InChI Key	ANUCDXCTICZJRH-UHFFFAOYSA-N
Smiles	CC1COC2(N1CC(=O)Nc3ccc(Cl)cc23)c4ccccc4Cl;CC1COC2(N1CC(O)=NC1=C2C=C(Cl)C=C1)C1=CC=CC=C1Cl
InChI	InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)

InChI Key

ANUCDXCTICZJRH-UHFFFAOYSA-N

Smiles

CC1COC2(N1CC(=O)Nc3ccc(Cl)cc23)c4ccccc4Cl;CC1COC2(N1CC(O)=NC1=C2C=C(Cl)C=C1)C1=CC=CC=C1Cl

InChI

InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)

Property Name	Value
Molecular Formula	C18H16Cl2N2O2
Molecular Weight	362.06
AlogP	4.52
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	45.06
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H16Cl2N2O2

Molecular Weight

362.06

AlogP

4.52

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

45.06

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	31868-18-5
NORMAN SUSDAT
FDA SRS	S5969B6237

Resources

Reference

CAS NUMBER

31868-18-5

NORMAN SUSDAT

FDA SRS

S5969B6237

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

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Structure

Physicochemical Descriptors

Cross References