EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SKB6D2FB97
EPA CompTox	DTXSID20177405

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SKB6D2FB97

EPA CompTox

DTXSID20177405


InChI Key	DLQBSTSAXPLSIP-UHFFFAOYSA-N
Smiles	Cc1ccc(Sc2ccc(cc2)[N+](=O)[O-])cc1
InChI	InChI=1S/C13H11NO2S/c1-10-2-6-12(7-3-10)17-13-8-4-11(5-9-13)14(15)16/h2-9H,1H3

InChI Key

DLQBSTSAXPLSIP-UHFFFAOYSA-N

Smiles

Cc1ccc(Sc2ccc(cc2)[N+](=O)[O-])cc1

InChI

InChI=1S/C13H11NO2S/c1-10-2-6-12(7-3-10)17-13-8-4-11(5-9-13)14(15)16/h2-9H,1H3

Property Name	Value
Molecular Formula	C13H11N1O2S1
Molecular Weight	245.05
AlogP	4.05
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	43.14
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H11N1O2S1

Molecular Weight

245.05

AlogP

4.05

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

43.14

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	22865-48-1
NORMAN SUSDAT
FDA SRS	SKB6D2FB97
PubChem	89869
ChemSpider	81122.0

Resources

Reference

CAS NUMBER

22865-48-1

NORMAN SUSDAT

FDA SRS

SKB6D2FB97

PubChem

89869

ChemSpider

81122.0

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

P-((P-NITROPHENYL)THIO)TOLUENE

Structure

Physicochemical Descriptors

Cross References