EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00229335

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00229335


InChI Key	ATVQEZWXVATLEP-UHFFFAOYSA-N
Smiles	Cc1c(Oc2c(C)cc(cc2)S(=O)(=O)NN)ccc(c1)S(=O)(=O)NN
InChI	InChI=1S/C14H18N4O5S2/c1-9-7-11(24(19,20)17-15)3-5-13(9)23-14-6-4-12(8-10(14)2)25(21,22)18-16/h3-8,17-18H,15-16H2,1-2H3

InChI Key

ATVQEZWXVATLEP-UHFFFAOYSA-N

Smiles

Cc1c(Oc2c(C)cc(cc2)S(=O)(=O)NN)ccc(c1)S(=O)(=O)NN

InChI

InChI=1S/C14H18N4O5S2/c1-9-7-11(24(19,20)17-15)3-5-13(9)23-14-6-4-12(8-10(14)2)25(21,22)18-16/h3-8,17-18H,15-16H2,1-2H3

Property Name	Value
Molecular Formula	C14H18N4O5S2
Molecular Weight	386.07
AlogP	0.4
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	153.61
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C14H18N4O5S2

Molecular Weight

386.07

AlogP

0.4

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

153.61

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	78844-79-8
NORMAN SUSDAT
PubChem	20280714
ChemSpider	14981922.0

Resources

Reference

CAS NUMBER

78844-79-8

NORMAN SUSDAT

PubChem

20280714

ChemSpider

14981922.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,2'-OXYBIS(TOLUENE-5-SULPHONOHYDRAZIDE)

Structure

Physicochemical Descriptors

Cross References