EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40192332

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40192332


InChI Key	UGRVYFQFDZRNMQ-UHFFFAOYSA-N
Smiles	CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NN
InChI	InChI=1S/C15H26N2O2S/c1-9(2)12-7-13(10(3)4)15(20(18,19)17-16)14(8-12)11(5)6/h7-11,17H,16H2,1-6H3

InChI Key

UGRVYFQFDZRNMQ-UHFFFAOYSA-N

Smiles

CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NN

InChI

InChI=1S/C15H26N2O2S/c1-9(2)12-7-13(10(3)4)15(20(18,19)17-16)14(8-12)11(5)6/h7-11,17H,16H2,1-6H3

Property Name	Value
Molecular Formula	C15H26N2O2S1
Molecular Weight	298.17
AlogP	3.21
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	72.19
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H26N2O2S1

Molecular Weight

298.17

AlogP

3.21

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

72.19

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	39085-59-1
NORMAN SUSDAT
PubChem	359333
ChemSpider	319007.0

Resources

Reference

CAS NUMBER

39085-59-1

NORMAN SUSDAT

PubChem

359333

ChemSpider

319007.0

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

2,4,6-TRIISOPROPYLBENZENESULPHONOHYDRAZIDE

Structure

Physicochemical Descriptors

Cross References