EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4L9S2WE89J
EPA CompTox	DTXSID901315633

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4L9S2WE89J

EPA CompTox

DTXSID901315633


InChI Key	NBNPVRZHUPMVQS-UHFFFAOYSA-N
Smiles	O=S1C=2C=CC=CC2C(=CCCN(C)C)C=3C=CC=CC3C1
InChI	InChI=1/C19H21NOS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-22(21)19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3

InChI Key

NBNPVRZHUPMVQS-UHFFFAOYSA-N

Smiles

O=S1C=2C=CC=CC2C(=CCCN(C)C)C=3C=CC=CC3C1

InChI

InChI=1/C19H21NOS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-22(21)19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3

Property Name	Value
Molecular Formula	C19H21NOS
Molecular Weight	311.13
AlogP	3.69
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	20.31
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H21NOS

Molecular Weight

311.13

AlogP

3.69

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

20.31

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	42046-35-5
NORMAN SUSDAT
FDA SRS	4L9S2WE89J
PubChem	12951
ChemSpider	21171856.0

Resources

Reference

CAS NUMBER

42046-35-5

NORMAN SUSDAT

FDA SRS

4L9S2WE89J

PubChem

12951

ChemSpider

21171856.0

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

DOTHIEPIN SULFOXIDE

Structure

Physicochemical Descriptors

Cross References