EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4U40Y96J1Z
EPA CompTox	DTXSID4043981

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4U40Y96J1Z

EPA CompTox

DTXSID4043981


InChI Key	SVFXPTLYMIXFRX-XJKSGUPXSA-N
Smiles	CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13
InChI	InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/t13-,16+/m0/s1

InChI Key

SVFXPTLYMIXFRX-XJKSGUPXSA-N

Smiles

CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13

InChI

InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/t13-,16+/m0/s1

Property Name	Value
Molecular Formula	C16H15Cl2N1
Molecular Weight	291.06
AlogP	4.79
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	12.03
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H15Cl2N1

Molecular Weight

291.06

AlogP

4.79

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

12.03

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	86939-10-8
NORMAN SUSDAT
FDA SRS	4U40Y96J1Z

Resources

Reference

CAS NUMBER

86939-10-8

NORMAN SUSDAT

FDA SRS

4U40Y96J1Z

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

INDATRALINE

Structure

Physicochemical Descriptors

Cross References