EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60889595

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60889595


InChI Key	LENCUDCCCFORSC-UHFFFAOYSA-P
Smiles	N#[N+]C1=CC=C(C=CC2=CC=C([N+]#N)C=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O
InChI	InChI=1/C14H8N4O6S2/c15-17-11-5-3-9(13(7-11)25(19,20)21)1-2-10-4-6-12(18-16)8-14(10)26(22,23)24/h1-8H/p+2

InChI Key

LENCUDCCCFORSC-UHFFFAOYSA-P

Smiles

N#[N+]C1=CC=C(C=CC2=CC=C([N+]#N)C=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O

InChI

InChI=1/C14H8N4O6S2/c15-17-11-5-3-9(13(7-11)25(19,20)21)1-2-10-4-6-12(18-16)8-14(10)26(22,23)24/h1-8H/p+2

Property Name	Value
Molecular Formula	C14H10N4O6S2
Molecular Weight	394.0
AlogP	2.86
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	4.0
Polar Surface Area	170.7
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C14H10N4O6S2

Molecular Weight

394.0

AlogP

2.86

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

4.0

Polar Surface Area

170.7

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	13954-62-6
NORMAN SUSDAT
PubChem	84117

Resources

Reference

CAS NUMBER

13954-62-6

NORMAN SUSDAT

PubChem

84117

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

4,4'-(VINYLENE)BIS[3-SULPHOBENZENEDIAZONIUM] DICHLORIDE

Structure

Physicochemical Descriptors

Cross References