EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID0071918

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID0071918


InChI Key	QVZPJMCMFREZIC-UHFFFAOYSA-L
Smiles	[Na+].[Na+].O=C(NNC1=CC(=C(N=NC2=CC=CC(=C2)S(=O)(=O)[O-])C=C1OC)C)NC3=CC=C(N=NC4=CC=CC(=C4)S(=O)(=O)[O-])C=C3OC
InChI	InChI=1/C28H27N7O9S2.2Na/c1-17-12-25(27(44-3)16-24(17)33-32-19-7-5-9-22(14-19)46(40,41)42)34-35-28(36)29-23-11-10-20(15-26(23)43-2)31-30-18-6-4-8-21(13-18)45(37,38)39;;/h4-16,34H,1-3H3,(H2,29,35,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2

InChI Key

QVZPJMCMFREZIC-UHFFFAOYSA-L

Smiles

[Na+].[Na+].O=C(NNC1=CC(=C(N=NC2=CC=CC(=C2)S(=O)(=O)[O-])C=C1OC)C)NC3=CC=C(N=NC4=CC=CC(=C4)S(=O)(=O)[O-])C=C3OC

InChI

InChI=1/C28H27N7O9S2.2Na/c1-17-12-25(27(44-3)16-24(17)33-32-19-7-5-9-22(14-19)46(40,41)42)34-35-28(36)29-23-11-10-20(15-26(23)43-2)31-30-18-6-4-8-21(13-18)45(37,38)39;;/h4-16,34H,1-3H3,(H2,29,35,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2

Property Name	Value
Molecular Formula	C28H27N7O9S2
Molecular Weight	713.1
AlogP	-1.03
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	238.95
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C28H27N7O9S2

Molecular Weight

713.1

AlogP

-1.03

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

11.0

Polar Surface Area

238.95

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	68958-99-6
NORMAN SUSDAT
PubChem	135602180

Resources

Reference

CAS NUMBER

68958-99-6

NORMAN SUSDAT

PubChem

135602180

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

DISODIUM 3-[[3-METHOXY-4-[[[2-METHOXY-5-METHYL-4-[(3-SULPHONATOPHENYL)AZO]ANILINO]CARBAMOYL]AMINO]PHENYL]AZO]BENZENESULPHONATE

Structure

Physicochemical Descriptors

Cross References