EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2F5V2R6VX8
EPA CompTox	DTXSID00866067

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2F5V2R6VX8

EPA CompTox

DTXSID00866067


InChI Key	VDFFPBOAOLQAJV-SUYBPPKGSA-N
Smiles	Cc1nnc(s1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](c4ccccc4)O)SC2)C(=O)O
InChI	InChI=1S/C19H18N4O5S3/c1-9-21-22-19(31-9)30-8-11-7-29-17-12(16(26)23(17)13(11)18(27)28)20-15(25)14(24)10-5-3-2-4-6-10/h2-6,12,14,17,24H,7-8H2,1H3,(H,20,25)(H,27,28)/t12-,14-,17-/m1/s1

InChI Key

VDFFPBOAOLQAJV-SUYBPPKGSA-N

Smiles

Cc1nnc(s1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](c4ccccc4)O)SC2)C(=O)O

InChI

InChI=1S/C19H18N4O5S3/c1-9-21-22-19(31-9)30-8-11-7-29-17-12(16(26)23(17)13(11)18(27)28)20-15(25)14(24)10-5-3-2-4-6-10/h2-6,12,14,17,24H,7-8H2,1H3,(H,20,25)(H,27,28)/t12-,14-,17-/m1/s1

Property Name	Value
Molecular Formula	C19H18N4O5S3
Molecular Weight	478.04
AlogP	2.25
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	136.21
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C19H18N4O5S3

Molecular Weight

478.04

AlogP

2.25

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

136.21

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	41952-52-7
NORMAN SUSDAT
FDA SRS	2F5V2R6VX8
PubChem	68666
ChemSpider	61920.0

Resources

Reference

CAS NUMBER

41952-52-7

NORMAN SUSDAT

FDA SRS

2F5V2R6VX8

PubChem

68666

ChemSpider

61920.0

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

CEFCANEL

Structure

Physicochemical Descriptors

Cross References