EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60193720

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60193720


InChI Key	KCFRUUYAXCDZNZ-UHFFFAOYSA-N
Smiles	[Na+].CCCCCCCCCCCC(=O)NCC[S]([O-])(=O)=O
InChI	InChI=1S/C14H29NO4S/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19/h2-13H2,1H3,(H,15,16)(H,17,18,19)

InChI Key

KCFRUUYAXCDZNZ-UHFFFAOYSA-N

Smiles

[Na+].CCCCCCCCCCCC(=O)NCC[S]([O-])(=O)=O

InChI

InChI=1S/C14H29NO4S/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19/h2-13H2,1H3,(H,15,16)(H,17,18,19)

Property Name	Value
Molecular Formula	C14H29N1O4S1
Molecular Weight	307.18
AlogP	3.75
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	86.96
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H29N1O4S1

Molecular Weight

307.18

AlogP

3.75

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

86.96

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	40738-12-3
NORMAN SUSDAT
PubChem	3016215
ChemSpider	2284201.0

Resources

Reference

CAS NUMBER

40738-12-3

NORMAN SUSDAT

PubChem

3016215

ChemSpider

2284201.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-((1-OXODODECYL)AMINO)ETHANESULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References