EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V81J4OO2OT
EPA CompTox	DTXSID60869337

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V81J4OO2OT

EPA CompTox

DTXSID60869337


InChI Key	YWQUFKJVMWHDSN-UHFFFAOYSA-N
Smiles	CCSc1ccnc(C[S](=O)c2[nH]c3ccccc3n2)c1C
InChI	InChI=1S/C16H17N3OS2/c1-3-21-15-8-9-17-14(11(15)2)10-22(20)16-18-12-6-4-5-7-13(12)19-16/h4-9H,3,10H2,1-2H3,(H,18,19)

InChI Key

YWQUFKJVMWHDSN-UHFFFAOYSA-N

Smiles

CCSc1ccnc(C[S](=O)c2[nH]c3ccccc3n2)c1C

InChI

InChI=1S/C16H17N3OS2/c1-3-21-15-8-9-17-14(11(15)2)10-22(20)16-18-12-6-4-5-7-13(12)19-16/h4-9H,3,10H2,1-2H3,(H,18,19)

Property Name	Value
Molecular Formula	C16H17N3O1S2
Molecular Weight	331.08
AlogP	3.69
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	58.64
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H17N3O1S2

Molecular Weight

331.08

AlogP

3.69

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

58.64

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	99499-40-8
NORMAN SUSDAT
FDA SRS	V81J4OO2OT

Resources

Reference

CAS NUMBER

99499-40-8

NORMAN SUSDAT

FDA SRS

V81J4OO2OT

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

DISUPRAZOLE

Structure

Physicochemical Descriptors

Cross References