EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	145Q2E77PJ
EPA CompTox	DTXSID6058001

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

145Q2E77PJ

EPA CompTox

DTXSID6058001


InChI Key	YFXPPSKYMBTNAV-UHFFFAOYSA-N
Smiles	CN(C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1
InChI	InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3

InChI Key

YFXPPSKYMBTNAV-UHFFFAOYSA-N

Smiles

CN(C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1

InChI

InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3

Property Name	Value
Molecular Formula	C17H21N1O4S4
Molecular Weight	431.04
AlogP	3.16
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	9.0
Polar Surface Area	71.52
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C17H21N1O4S4

Molecular Weight

431.04

AlogP

3.16

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

9.0

Polar Surface Area

71.52

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	17606-31-4
NORMAN SUSDAT
FDA SRS	145Q2E77PJ
PubChem	87176
ChemSpider	78640.0

Resources

Reference

CAS NUMBER

17606-31-4

NORMAN SUSDAT

FDA SRS

145Q2E77PJ

PubChem

87176

ChemSpider

78640.0

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

BENSULTAP

Structure

Physicochemical Descriptors

Cross References