EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4JC4V4UW6Y
EPA CompTox	DTXSID80152637

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4JC4V4UW6Y

EPA CompTox

DTXSID80152637


InChI Key	JHYBBUAJZBVIRD-UHFFFAOYSA-N
Smiles	COc1c(NC(=O)Nc2c(OC)ccc(c2)S(=O)(=O)O)cc(cc1)S(=O)(=O)O
InChI	InChI=1S/C15H16N2O9S2/c1-25-13-5-3-9(27(19,20)21)7-11(13)16-15(18)17-12-8-10(28(22,23)24)4-6-14(12)26-2/h3-8H,1-2H3,(H2,16,17,18)(H,19,20,21)(H,22,23,24)

InChI Key

JHYBBUAJZBVIRD-UHFFFAOYSA-N

Smiles

COc1c(NC(=O)Nc2c(OC)ccc(c2)S(=O)(=O)O)cc(cc1)S(=O)(=O)O

InChI

InChI=1S/C15H16N2O9S2/c1-25-13-5-3-9(27(19,20)21)7-11(13)16-15(18)17-12-8-10(28(22,23)24)4-6-14(12)26-2/h3-8H,1-2H3,(H2,16,17,18)(H,19,20,21)(H,22,23,24)

Property Name	Value
Molecular Formula	C15H16N2O9S2
Molecular Weight	432.03
AlogP	1.85
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	171.82
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C15H16N2O9S2

Molecular Weight

432.03

AlogP

1.85

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

171.82

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	120-01-4
NORMAN SUSDAT
FDA SRS	4JC4V4UW6Y
PubChem	67109
ChemSpider	60457.0

Resources

Reference

CAS NUMBER

120-01-4

NORMAN SUSDAT

FDA SRS

4JC4V4UW6Y

PubChem

67109

ChemSpider

60457.0

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

3,3'-(CARBONYLDIIMINO)BIS(4-METHOXYBENZENESULPHONIC) ACID

Structure

Physicochemical Descriptors

Cross References