EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID90295347

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID90295347


InChI Key	XJXJLURHJAVZJI-UHFFFAOYSA-N
Smiles	CC(C)=NNS(=O)(=O)C1=CC=C(C)C=C1
InChI	InChI=1S/C10H14N2O2S/c1-8(2)11-12-15(13,14)10-6-4-9(3)5-7-10/h4-7,12H,1-3H3

InChI Key

XJXJLURHJAVZJI-UHFFFAOYSA-N

Smiles

CC(C)=NNS(=O)(=O)C1=CC=C(C)C=C1

InChI

InChI=1S/C10H14N2O2S/c1-8(2)11-12-15(13,14)10-6-4-9(3)5-7-10/h4-7,12H,1-3H3

Property Name	Value
Molecular Formula	C10H14N2O2S
Molecular Weight	226.08
AlogP	1.67
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	58.53
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H14N2O2S

Molecular Weight

226.08

AlogP

1.67

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

58.53

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	3900-79-6
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

3900-79-6

NORMAN SUSDAT

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

P-TOLUENE SULFONYL ACETONE HYDRAZONE

Structure

Physicochemical Descriptors

Cross References