EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8Q5531T139
EPA CompTox	DTXSID5041728

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8Q5531T139

EPA CompTox

DTXSID5041728


InChI Key	YQMJDPHTMKUEHG-UHFFFAOYSA-L
Smiles	[Na+].[Na+].CCOc1ccc(cc1)N=Nc2ccc(C=C/c3ccc(cc3[S]([O-])(=O)=O)N=Nc4ccc(OCC)cc4)c(c2)[S]([O-])(=O)=O
InChI	InChI=1S/C30H28N4O8S2.2Na/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2;;/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2

InChI Key

YQMJDPHTMKUEHG-UHFFFAOYSA-L

Smiles

[Na+].[Na+].CCOc1ccc(cc1)N=Nc2ccc(C=C/c3ccc(cc3[S]([O-])(=O)=O)N=Nc4ccc(OCC)cc4)c(c2)[S]([O-])(=O)=O

InChI

InChI=1S/C30H28N4O8S2.2Na/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2;;/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2

Property Name	Value
Molecular Formula	C30H28N4O8S2
Molecular Weight	680.1
AlogP	1.3
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	12.0
Polar Surface Area	182.3
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C30H28N4O8S2

Molecular Weight

680.1

AlogP

1.3

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

12.0

Polar Surface Area

182.3

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	2870-32-8
NORMAN SUSDAT
FDA SRS	8Q5531T139
ChemSpider	5257181.0

Resources

Reference

CAS NUMBER

2870-32-8

NORMAN SUSDAT

FDA SRS

8Q5531T139

ChemSpider

5257181.0

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

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Structure

Physicochemical Descriptors

Cross References