EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	ZETDSOQUFSTLRH-UHFFFAOYSA-N
Smiles	CN1C(=CC(=C(C1=O)S(=O)(=O)O)C)O
InChI	InChI=1/C7H9NO5S/c1-4-3-5(9)8(2)7(10)6(4)14(11,12)13/h3,9H,1-2H3,(H,11,12,13)

InChI Key

ZETDSOQUFSTLRH-UHFFFAOYSA-N

Smiles

CN1C(=CC(=C(C1=O)S(=O)(=O)O)C)O

InChI

InChI=1/C7H9NO5S/c1-4-3-5(9)8(2)7(10)6(4)14(11,12)13/h3,9H,1-2H3,(H,11,12,13)

Property Name	Value
Molecular Formula	C7H9NO5S
Molecular Weight	219.02
AlogP	-0.35
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	96.6
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H9NO5S

Molecular Weight

219.02

AlogP

-0.35

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

96.6

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	37678-73-2
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

37678-73-2

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

1,2-DIHYDRO-6-HYDROXY-1,4-DIMETHYL-2-OXO-3-PYRIDINESULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References