EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	76X040Z74O
EPA CompTox	DTXSID40237116

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

76X040Z74O

EPA CompTox

DTXSID40237116


InChI Key	IXEQEYRTSRFZEO-UHFFFAOYSA-N
Smiles	COc1ccc2nc([nH]c2c1)S(=O)(=O)Cc1ncc(C)c(OC)c1C
InChI	InChI=1S/C17H19N3O4S/c1-10-8-18-15(11(2)16(10)24-4)9-25(21,22)17-19-13-6-5-12(23-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)

InChI Key

IXEQEYRTSRFZEO-UHFFFAOYSA-N

Smiles

COc1ccc2nc([nH]c2c1)S(=O)(=O)Cc1ncc(C)c(OC)c1C

InChI

InChI=1S/C17H19N3O4S/c1-10-8-18-15(11(2)16(10)24-4)9-25(21,22)17-19-13-6-5-12(23-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)

Property Name	Value
Molecular Formula	C17H19N3O4S1
Molecular Weight	361.11
AlogP	2.57
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	94.17
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C17H19N3O4S1

Molecular Weight

361.11

AlogP

2.57

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

94.17

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	88546-55-8
NORMAN SUSDAT
FDA SRS	76X040Z74O
PubChem	145900
ChemSpider	128709.0

Resources

Reference

CAS NUMBER

88546-55-8

NORMAN SUSDAT

FDA SRS

76X040Z74O

PubChem

145900

ChemSpider

128709.0

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

OMEPRAZOLE SULFONE

Structure

Physicochemical Descriptors

Cross References