EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20159261

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20159261


InChI Key	ACDYWAIEHULRGT-UHFFFAOYSA-N
Smiles	COc1cc(cc(OC)c1OC)C(=O)NNS(=O)(=O)c1ccc(C)cc1
InChI	InChI=1S/C17H20N2O6S/c1-11-5-7-13(8-6-11)26(21,22)19-18-17(20)12-9-14(23-2)16(25-4)15(10-12)24-3/h5-10,19H,1-4H3,(H,18,20)

InChI Key

ACDYWAIEHULRGT-UHFFFAOYSA-N

Smiles

COc1cc(cc(OC)c1OC)C(=O)NNS(=O)(=O)c1ccc(C)cc1

InChI

InChI=1S/C17H20N2O6S/c1-11-5-7-13(8-6-11)26(21,22)19-18-17(20)12-9-14(23-2)16(25-4)15(10-12)24-3/h5-10,19H,1-4H3,(H,18,20)

Property Name	Value
Molecular Formula	C17H20N2O6S1
Molecular Weight	380.1
AlogP	2.22
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	106.45
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C17H20N2O6S1

Molecular Weight

380.1

AlogP

2.22

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

106.45

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	13513-93-4
NORMAN SUSDAT
PubChem	83543
ChemSpider	75375.0

Resources

Reference

CAS NUMBER

13513-93-4

NORMAN SUSDAT

PubChem

83543

ChemSpider

75375.0

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

2'-(P-TOSYL)(3,4,5-TRIMETHOXYBENZO)HYDRAZIDE

Structure

Physicochemical Descriptors

Cross References