EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0067214

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0067214


InChI Key	IQIBZZZBPKFTAE-UHFFFAOYSA-N
Smiles	NNc1ccc(cc1)S(=O)(=O)CCO
InChI	InChI=1S/C8H12N2O3S/c9-10-7-1-3-8(4-2-7)14(12,13)6-5-11/h1-4,10-11H,5-6,9H2

InChI Key

IQIBZZZBPKFTAE-UHFFFAOYSA-N

Smiles

NNc1ccc(cc1)S(=O)(=O)CCO

InChI

InChI=1S/C8H12N2O3S/c9-10-7-1-3-8(4-2-7)14(12,13)6-5-11/h1-4,10-11H,5-6,9H2

Property Name	Value
Molecular Formula	C8H12N2O3S1
Molecular Weight	216.06
AlogP	-0.26
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	92.42
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H12N2O3S1

Molecular Weight

216.06

AlogP

-0.26

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

92.42

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	26505-12-4
NORMAN SUSDAT
PubChem	117802
ChemSpider	105272.0

Resources

Reference

CAS NUMBER

26505-12-4

NORMAN SUSDAT

PubChem

117802

ChemSpider

105272.0

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-[(4-HYDRAZINOPHENYL)SULFONYL]-

Structure

Physicochemical Descriptors

Cross References