EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	74574CO5A6

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

74574CO5A6


InChI Key	XTNWJMVJVSGKLR-UHFFFAOYSA-N
Smiles	OC(=O)COc1ccc(CCN[S](=O)(=O)c2ccccc2)cc1
InChI	InChI=1S/C16H17NO5S/c18-16(19)12-22-14-8-6-13(7-9-14)10-11-17-23(20,21)15-4-2-1-3-5-15/h1-9,17H,10-12H2,(H,18,19)

InChI Key

XTNWJMVJVSGKLR-UHFFFAOYSA-N

Smiles

OC(=O)COc1ccc(CCN[S](=O)(=O)c2ccccc2)cc1

InChI

InChI=1S/C16H17NO5S/c18-16(19)12-22-14-8-6-13(7-9-14)10-11-17-23(20,21)15-4-2-1-3-5-15/h1-9,17H,10-12H2,(H,18,19)

Property Name	Value
Molecular Formula	C16H17N1O5S1
Molecular Weight	335.08
AlogP	1.67
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	92.7
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H17N1O5S1

Molecular Weight

335.08

AlogP

1.67

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

92.7

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	72131-33-0
NORMAN SUSDAT
FDA SRS	74574CO5A6

Resources

Reference

CAS NUMBER

72131-33-0

NORMAN SUSDAT

FDA SRS

74574CO5A6

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

SULOTROBAN

Structure

Physicochemical Descriptors

Cross References