EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0BY8440V3N
EPA CompTox	DTXSID6023490

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0BY8440V3N

EPA CompTox

DTXSID6023490


InChI Key	FIADGNVRKBPQEU-UHFFFAOYSA-N
Smiles	CN1CCC(CC1)=C1c2ccsc2CCc2ccccc12
InChI	InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3

InChI Key

FIADGNVRKBPQEU-UHFFFAOYSA-N

Smiles

CN1CCC(CC1)=C1c2ccsc2CCc2ccccc12

InChI

InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3

Property Name	Value
Molecular Formula	C19H21N1S1
Molecular Weight	295.14
AlogP	4.37
Hydrogen Bond Acceptor	2.0
Polar Surface Area	3.24
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C19H21N1S1

Molecular Weight

295.14

AlogP

4.37

Hydrogen Bond Acceptor

2.0

Polar Surface Area

3.24

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	15574-96-6
NORMAN SUSDAT
FDA SRS	0BY8440V3N
PubChem	27400
ChemSpider	25497.0

Resources

Reference

CAS NUMBER

15574-96-6

NORMAN SUSDAT

FDA SRS

0BY8440V3N

PubChem

27400

ChemSpider

25497.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

Cross References