EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3S1R1LZ09H
EPA CompTox	DTXSID60869958

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3S1R1LZ09H

EPA CompTox

DTXSID60869958


InChI Key	CJPLEFFCVDQQFZ-INIZCTEOSA-N
Smiles	CC(=O)c1ccc(C)cc1N[C@H](C(N)=O)c1c(Cl)cccc1Cl
InChI	InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1

InChI Key

CJPLEFFCVDQQFZ-INIZCTEOSA-N

Smiles

CC(=O)c1ccc(C)cc1N[C@H](C(N)=O)c1c(Cl)cccc1Cl

InChI

InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1

Property Name	Value
Molecular Formula	C17H16Cl2N2O2
Molecular Weight	350.06
AlogP	5.19
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	73.18
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H16Cl2N2O2

Molecular Weight

350.06

AlogP

5.19

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

73.18

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	147362-57-0
NORMAN SUSDAT
FDA SRS	3S1R1LZ09H
PubChem	449080

Resources

Reference

CAS NUMBER

147362-57-0

NORMAN SUSDAT

FDA SRS

3S1R1LZ09H

PubChem

449080

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

LOVIRIDE

Structure

Physicochemical Descriptors

Cross References