EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3071777

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3071777


InChI Key	ROWHQOFXHWIFGG-UHFFFAOYSA-N
Smiles	COc1cc(ccc1NS(=O)(=O)C)N=Nc1cc2c(cccc2c(c1)S(=O)(=O)O)S(=O)(=O)O
InChI	InChI=1S/C18H17N3O9S3/c1-30-16-9-11(6-7-15(16)21-31(2,22)23)19-20-12-8-14-13(18(10-12)33(27,28)29)4-3-5-17(14)32(24,25)26/h3-10,21H,1-2H3,(H,24,25,26)(H,27,28,29)/b20-19-

InChI Key

ROWHQOFXHWIFGG-UHFFFAOYSA-N

Smiles

COc1cc(ccc1NS(=O)(=O)C)N=Nc1cc2c(cccc2c(c1)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C18H17N3O9S3/c1-30-16-9-11(6-7-15(16)21-31(2,22)23)19-20-12-8-14-13(18(10-12)33(27,28)29)4-3-5-17(14)32(24,25)26/h3-10,21H,1-2H3,(H,24,25,26)(H,27,28,29)/b20-19-

Property Name	Value
Molecular Formula	C18H17N3O9S3
Molecular Weight	515.01
AlogP	3.13
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	188.86
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C18H17N3O9S3

Molecular Weight

515.01

AlogP

3.13

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

188.86

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	68834-08-2
NORMAN SUSDAT
PubChem	111645
ChemSpider	100149.0

Resources

Reference

CAS NUMBER

68834-08-2

NORMAN SUSDAT

PubChem

111645

ChemSpider

100149.0

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...

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Last update: Monday, 3 November 2025

1,5-NAPHTHALENEDISULFONIC ACID, 3-[[3-METHOXY-4-[(METHYLSULFONYL)AMINO]PHENYL]AZO]-

Structure

Physicochemical Descriptors

Cross References