EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2066220

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2066220


InChI Key	SNUWQQFUPOZCIQ-UHFFFAOYSA-N
Smiles	Nc1c(O)ccc(c1)S(=O)(=O)CCO
InChI	InChI=1S/C8H11NO4S/c9-7-5-6(1-2-8(7)11)14(12,13)4-3-10/h1-2,5,10-11H,3-4,9H2

InChI Key

SNUWQQFUPOZCIQ-UHFFFAOYSA-N

Smiles

Nc1c(O)ccc(c1)S(=O)(=O)CCO

InChI

InChI=1S/C8H11NO4S/c9-7-5-6(1-2-8(7)11)14(12,13)4-3-10/h1-2,5,10-11H,3-4,9H2

Property Name	Value
Molecular Formula	C8H11N1O4S1
Molecular Weight	217.04
AlogP	-0.26
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	100.62
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H11N1O4S1

Molecular Weight

217.04

AlogP

-0.26

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

100.62

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	17601-96-6
NORMAN SUSDAT
PubChem	87174
ChemSpider	78638.0

Resources

Reference

CAS NUMBER

17601-96-6

NORMAN SUSDAT

PubChem

87174

ChemSpider

78638.0

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...

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Last update: Monday, 3 November 2025

PHENOL, 2-AMINO-4-[(2-HYDROXYETHYL)SULFONYL]-

Structure

Physicochemical Descriptors

Cross References