EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	936T1MP46X
EPA CompTox	DTXSID20891952

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

936T1MP46X

EPA CompTox

DTXSID20891952


InChI Key	QSKQNALVHFTOQX-UHFFFAOYSA-M
Smiles	[Na+].CCCCCCCCC(=O)Oc1ccc(cc1)S(=O)(=O)O
InChI	InChI=1S/C15H22O5S/c1-2-3-4-5-6-7-8-15(16)20-13-9-11-14(12-10-13)21(17,18)19/h9-12H,2-8H2,1H3,(H,17,18,19)

InChI Key

QSKQNALVHFTOQX-UHFFFAOYSA-M

Smiles

[Na+].CCCCCCCCC(=O)Oc1ccc(cc1)S(=O)(=O)O

InChI

InChI=1S/C15H22O5S/c1-2-3-4-5-6-7-8-15(16)20-13-9-11-14(12-10-13)21(17,18)19/h9-12H,2-8H2,1H3,(H,17,18,19)

Property Name	Value
Molecular Formula	C15H22O5S1
Molecular Weight	314.12
AlogP	3.59
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	80.67
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C15H22O5S1

Molecular Weight

314.12

AlogP

3.59

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

80.67

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	181213-09-2
NORMAN SUSDAT
FDA SRS	936T1MP46X
PubChem	23665774
ChemSpider	152449.0

Resources

Reference

CAS NUMBER

181213-09-2

NORMAN SUSDAT

FDA SRS

936T1MP46X

PubChem

23665774

ChemSpider

152449.0

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, 23^rd March 2026

SODIUM 2-(NONANOYLOXY)BENZENESULFONATE

Structure

Physicochemical Descriptors

Cross References