EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	D4JQB2I4VK
EPA CompTox	DTXSID90234630

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

D4JQB2I4VK

EPA CompTox

DTXSID90234630


InChI Key	JZJODLWMQNCLHV-UHFFFAOYSA-M
Smiles	[Na+].O=S(=O)([O-])C=1C=CC=C(C1)CCCCCCCCCCCCC
InChI	InChI=1/C19H32O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-15-13-16-19(17-18)23(20,21)22;/h13,15-17H,2-12,14H2,1H3,(H,20,21,22);/q;+1/p-1

InChI Key

JZJODLWMQNCLHV-UHFFFAOYSA-M

Smiles

[Na+].O=S(=O)([O-])C=1C=CC=C(C1)CCCCCCCCCCCCC

InChI

InChI=1/C19H32O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-15-13-16-19(17-18)23(20,21)22;/h13,15-17H,2-12,14H2,1H3,(H,20,21,22);/q;+1/p-1

Property Name	Value
Molecular Formula	C19H32O3S
Molecular Weight	362.19
AlogP	2.45
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	13.0
Polar Surface Area	57.2
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H32O3S

Molecular Weight

362.19

AlogP

2.45

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

13.0

Polar Surface Area

57.2

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	85409-86-5
NORMAN SUSDAT
FDA SRS	D4JQB2I4VK
PubChem	3020707

Resources

Reference

CAS NUMBER

85409-86-5

NORMAN SUSDAT

FDA SRS

D4JQB2I4VK

PubChem

3020707

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

SODIUM 3-TRIDECYLBENZENESULPHONATE

Structure

Physicochemical Descriptors

Cross References