EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4JJB43RH3Z
EPA CompTox	DTXSID4057970

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4JJB43RH3Z

EPA CompTox

DTXSID4057970


InChI Key	YEJGPFZQLRMXOI-PKEIRNPWSA-N
Smiles	C[C@@H](NC(=O)C(C#N)C(C)(C)C)c1c(Cl)cc(Cl)cc1
InChI	InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/t9-,12-/m1/s1

InChI Key

YEJGPFZQLRMXOI-PKEIRNPWSA-N

Smiles

C[C@@H](NC(=O)C(C#N)C(C)(C)C)c1c(Cl)cc(Cl)cc1

InChI

InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/t9-,12-/m1/s1

Property Name	Value
Molecular Formula	C15H18Cl2N2O1
Molecular Weight	312.08
AlogP	5.2
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	56.38
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H18Cl2N2O1

Molecular Weight

312.08

AlogP

5.2

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

56.38

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	139920-32-4
NORMAN SUSDAT
FDA SRS	4JJB43RH3Z
PubChem	11527333
ChemSpider	9635970.0

Resources

Reference

CAS NUMBER

139920-32-4

NORMAN SUSDAT

FDA SRS

4JJB43RH3Z

PubChem

11527333

ChemSpider

9635970.0

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

DICLOCYMET

Structure

Physicochemical Descriptors

Cross References