EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2068343

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2068343


InChI Key	VMORQDKKMBAQPJ-UHFFFAOYSA-N
Smiles	OCCS(=O)(=O)c1cccc(c1)[N+]([O-])=O
InChI	InChI=1S/C8H9NO5S/c10-4-5-15(13,14)8-3-1-2-7(6-8)9(11)12/h1-3,6,10H,4-5H2

InChI Key

VMORQDKKMBAQPJ-UHFFFAOYSA-N

Smiles

OCCS(=O)(=O)c1cccc(c1)[N+]([O-])=O

InChI

InChI=1S/C8H9NO5S/c10-4-5-15(13,14)8-3-1-2-7(6-8)9(11)12/h1-3,6,10H,4-5H2

Property Name	Value
Molecular Formula	C8H9N1O5S1
Molecular Weight	231.02
AlogP	0.36
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	97.51
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C8H9N1O5S1

Molecular Weight

231.02

AlogP

0.36

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

97.51

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	41687-30-3
NORMAN SUSDAT
PubChem	170561
ChemSpider	149118.0

Resources

Reference

CAS NUMBER

41687-30-3

NORMAN SUSDAT

PubChem

170561

ChemSpider

149118.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ETHANOL, 2-[(3-NITROPHENYL)SULFONYL]-

Structure

Physicochemical Descriptors

Cross References