EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J4LUG3IAAN
EPA CompTox	DTXSID30864713

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J4LUG3IAAN

EPA CompTox

DTXSID30864713


InChI Key	ZGOWZGZRTGGMMM-UHFFFAOYSA-N
Smiles	CCNC1=Nc2ccc(Cl)cc2C(S1)c3ccccc3
InChI	InChI=1S/C16H15ClN2S/c1-2-18-16-19-14-9-8-12(17)10-13(14)15(20-16)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3,(H,18,19)

InChI Key

ZGOWZGZRTGGMMM-UHFFFAOYSA-N

Smiles

CCNC1=Nc2ccc(Cl)cc2C(S1)c3ccccc3

InChI

InChI=1S/C16H15ClN2S/c1-2-18-16-19-14-9-8-12(17)10-13(14)15(20-16)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3,(H,18,19)

Property Name	Value
Molecular Formula	C16H15Cl1N2S1
Molecular Weight	302.06
AlogP	4.96
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	24.39
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H15Cl1N2S1

Molecular Weight

302.06

AlogP

4.96

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

24.39

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	16781-39-8
NORMAN SUSDAT
FDA SRS	J4LUG3IAAN

Resources

Reference

CAS NUMBER

16781-39-8

NORMAN SUSDAT

FDA SRS

J4LUG3IAAN

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

ETASULINE

Structure

Physicochemical Descriptors

Cross References