EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QE359YQ9L3
EPA CompTox	DTXSID9071218

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QE359YQ9L3

EPA CompTox

DTXSID9071218


InChI Key	MVPUPRCGSNHKTN-UHFFFAOYSA-N
Smiles	CC(=O)Nc1cc2c(cccc2c(c1)S(=O)(=O)O)S(=O)(=O)O
InChI	InChI=1S/C12H11NO7S2/c1-7(14)13-8-5-10-9(12(6-8)22(18,19)20)3-2-4-11(10)21(15,16)17/h2-6H,1H3,(H,13,14)(H,15,16,17)(H,18,19,20)

InChI Key

MVPUPRCGSNHKTN-UHFFFAOYSA-N

Smiles

CC(=O)Nc1cc2c(cccc2c(c1)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C12H11NO7S2/c1-7(14)13-8-5-10-9(12(6-8)22(18,19)20)3-2-4-11(10)21(15,16)17/h2-6H,1H3,(H,13,14)(H,15,16,17)(H,18,19,20)

Property Name	Value
Molecular Formula	C12H11N1O7S2
Molecular Weight	345.0
AlogP	1.94
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	141.33
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C12H11N1O7S2

Molecular Weight

345.0

AlogP

1.94

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

141.33

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	68189-30-0
NORMAN SUSDAT
FDA SRS	QE359YQ9L3
PubChem	109711
ChemSpider	98589.0

Resources

Reference

CAS NUMBER

68189-30-0

NORMAN SUSDAT

FDA SRS

QE359YQ9L3

PubChem

109711

ChemSpider

98589.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,5-NAPHTHALENEDISULFONIC ACID, 3-(ACETYLAMINO)-

Structure

Physicochemical Descriptors

Cross References