EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FBY59DSB2K
EPA CompTox	DTXSID50240318

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FBY59DSB2K

EPA CompTox

DTXSID50240318


InChI Key	FIDGBUGKYTUELU-UHFFFAOYSA-N
Smiles	OC1=CC=C(NC(=S)SSC(=S)NC2=CC=C(O)C=C2)C=C1
InChI	InChI=1S/C14H12N2O2S4/c17-11-5-1-9(2-6-11)15-13(19)21-22-14(20)16-10-3-7-12(18)8-4-10/h1-8,17-18H,(H,15,19)(H,16,20)

InChI Key

FIDGBUGKYTUELU-UHFFFAOYSA-N

Smiles

OC1=CC=C(NC(=S)SSC(=S)NC2=CC=C(O)C=C2)C=C1

InChI

InChI=1S/C14H12N2O2S4/c17-11-5-1-9(2-6-11)15-13(19)21-22-14(20)16-10-3-7-12(18)8-4-10/h1-8,17-18H,(H,15,19)(H,16,20)

Property Name	Value
Molecular Formula	C14H12N2O2S4
Molecular Weight	367.98
AlogP	4.57
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	64.52
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H12N2O2S4

Molecular Weight

367.98

AlogP

4.57

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

64.52

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	94023-58-2
NORMAN SUSDAT
FDA SRS	FBY59DSB2K
PubChem	56841322
ChemSpider	21166558.0

Resources

Reference

CAS NUMBER

94023-58-2

NORMAN SUSDAT

FDA SRS

FBY59DSB2K

PubChem

56841322

ChemSpider

21166558.0

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

N,N'-BIS(4-HYDROXYPHENYL)THIOPEROXYDICARBAMIC ACID

Structure

Physicochemical Descriptors

Cross References