EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S25VDY08ZC
EPA CompTox	DTXSID6046501

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S25VDY08ZC

EPA CompTox

DTXSID6046501


InChI Key	IULOBWFWYDMECP-UHFFFAOYSA-N
Smiles	OC(=O)Cc1ccc(CCN[S](=O)(=O)c2ccc(Cl)cc2)cc1
InChI	InChI=1S/C16H16ClNO4S/c17-14-5-7-15(8-6-14)23(21,22)18-10-9-12-1-3-13(4-2-12)11-16(19)20/h1-8,18H,9-11H2,(H,19,20)

InChI Key

IULOBWFWYDMECP-UHFFFAOYSA-N

Smiles

OC(=O)Cc1ccc(CCN[S](=O)(=O)c2ccc(Cl)cc2)cc1

InChI

InChI=1S/C16H16ClNO4S/c17-14-5-7-15(8-6-14)23(21,22)18-10-9-12-1-3-13(4-2-12)11-16(19)20/h1-8,18H,9-11H2,(H,19,20)

Property Name	Value
Molecular Formula	C16H16Cl1N1O4S1
Molecular Weight	353.05
AlogP	2.49
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	83.47
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H16Cl1N1O4S1

Molecular Weight

353.05

AlogP

2.49

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

83.47

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	79094-20-5
NORMAN SUSDAT
FDA SRS	S25VDY08ZC

Resources

Reference

CAS NUMBER

79094-20-5

NORMAN SUSDAT

FDA SRS

S25VDY08ZC

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

DALTROBAN

Structure

Physicochemical Descriptors

Cross References