EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	QNG78B64F8
EPA CompTox	DTXSID0059661

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

QNG78B64F8

EPA CompTox

DTXSID0059661


InChI Key	IKFUOWLTOBNMNS-UHFFFAOYSA-M
Smiles	[Na+].O=S(=O)([O-])C1=CC=C2C(=C1)CCCC2
InChI	InChI=1/C10H12O3S.Na/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h5-7H,1-4H2,(H,11,12,13);/q;+1/p-1

InChI Key

IKFUOWLTOBNMNS-UHFFFAOYSA-M

Smiles

[Na+].O=S(=O)([O-])C1=CC=C2C(=C1)CCCC2

InChI

InChI=1/C10H12O3S.Na/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h5-7H,1-4H2,(H,11,12,13);/q;+1/p-1

Property Name	Value
Molecular Formula	C10H12O3S
Molecular Weight	234.03
AlogP	-1.53
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	57.2
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H12O3S

Molecular Weight

234.03

AlogP

-1.53

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

57.2

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	135-80-8
NORMAN SUSDAT
FDA SRS	QNG78B64F8
PubChem	67287

Resources

Reference

CAS NUMBER

135-80-8

NORMAN SUSDAT

FDA SRS

QNG78B64F8

PubChem

67287

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

SODIUM 5,6,7,8-TETRAHYDRONAPHTHALENE-2-SULPHONATE

Structure

Physicochemical Descriptors

Cross References