EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9B7E8Y9D0X
EPA CompTox	DTXSID4046577

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9B7E8Y9D0X

EPA CompTox

DTXSID4046577


InChI Key	CJJWIJSJELXUKG-UHFFFAOYSA-N
Smiles	[Na+].CN(C)c1ccc(cc1)[C+](c2ccc(cc2)N(C)C)c3c(O)c(cc4cc(ccc34)[S]([O-])(=O)=O)[S]([O-])(=O)=O
InChI	InChI=1S/C27H26N2O7S2.Na/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36;/h5-16H,1-4H3,(H2-,30,31,32,33,34,35,36);/q;+1/p-1

InChI Key

CJJWIJSJELXUKG-UHFFFAOYSA-N

Smiles

[Na+].CN(C)c1ccc(cc1)[C+](c2ccc(cc2)N(C)C)c3c(O)c(cc4cc(ccc34)[S]([O-])(=O)=O)[S]([O-])(=O)=O

InChI

InChI=1S/C27H26N2O7S2.Na/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36;/h5-16H,1-4H3,(H2-,30,31,32,33,34,35,36);/q;+1/p-1

Property Name	Value
Molecular Formula	C27H28N2O7S2
Molecular Weight	576.1
AlogP	-0.79
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	140.88
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C27H28N2O7S2

Molecular Weight

576.1

AlogP

-0.79

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

140.88

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	3087-16-9
NORMAN SUSDAT
FDA SRS	9B7E8Y9D0X
PubChem	3020021
ChemSpider	2287039.0

Resources

Reference

CAS NUMBER

3087-16-9

NORMAN SUSDAT

FDA SRS

9B7E8Y9D0X

PubChem

3020021

ChemSpider

2287039.0

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

CI 44090

Structure

Physicochemical Descriptors

Cross References