EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	58XP950E2T
EPA CompTox	DTXSID60145906

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

58XP950E2T

EPA CompTox

DTXSID60145906


InChI Key	CCHLMSUZHFPSFC-UHFFFAOYSA-N
Smiles	Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1
InChI	InChI=1S/C16H14F3N3OS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)

InChI Key

CCHLMSUZHFPSFC-UHFFFAOYSA-N

Smiles

Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1

InChI

InChI=1S/C16H14F3N3OS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)

Property Name	Value
Molecular Formula	C16H14F3N3O1S1
Molecular Weight	353.08
AlogP	4.5
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	50.8
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H14F3N3O1S1

Molecular Weight

353.08

AlogP

4.5

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

50.8

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	103577-40-8
NORMAN SUSDAT
FDA SRS	58XP950E2T
PubChem	1094080
ChemSpider	933139.0

Resources

Reference

CAS NUMBER

103577-40-8

NORMAN SUSDAT

FDA SRS

58XP950E2T

PubChem

1094080

ChemSpider

933139.0

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

LANSOPRAZOLE SULFIDE

Structure

Physicochemical Descriptors

Cross References