EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	II8JP4LY7A
EPA CompTox	DTXSID7057949

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

II8JP4LY7A

EPA CompTox

DTXSID7057949


InChI Key	HFEJHAAIJZXXRE-UHFFFAOYSA-N
Smiles	CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)c1c(C)cc(C)cc1C
InChI	InChI=1S/C16H22N4O3S/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h8-10H,6-7H2,1-5H3

InChI Key

HFEJHAAIJZXXRE-UHFFFAOYSA-N

Smiles

CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)c1c(C)cc(C)cc1C

InChI

InChI=1S/C16H22N4O3S/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h8-10H,6-7H2,1-5H3

Property Name	Value
Molecular Formula	C16H22N4O3S1
Molecular Weight	350.14
AlogP	2.35
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	85.16
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H22N4O3S1

Molecular Weight

350.14

AlogP

2.35

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

85.16

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	125306-83-4
NORMAN SUSDAT
FDA SRS	II8JP4LY7A
PubChem	195429
ChemSpider	169454.0

Resources

Reference

CAS NUMBER

125306-83-4

NORMAN SUSDAT

FDA SRS

II8JP4LY7A

PubChem

195429

ChemSpider

169454.0

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

CAFENSTROLE

Structure

Physicochemical Descriptors

Cross References