EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8073398

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8073398


InChI Key	LZQSKUQISWIZQS-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCSCC(=O)O
InChI	InChI=1S/C14H28O2S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14(15)16/h2-13H2,1H3,(H,15,16)

InChI Key

LZQSKUQISWIZQS-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCSCC(=O)O

InChI

InChI=1S/C14H28O2S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14(15)16/h2-13H2,1H3,(H,15,16)

Property Name	Value
Molecular Formula	C14H28O2S1
Molecular Weight	260.18
AlogP	4.73
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	37.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H28O2S1

Molecular Weight

260.18

AlogP

4.73

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

37.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	13753-71-4
NORMAN SUSDAT
PubChem	83701
ChemSpider	75524.0

Resources

Reference

CAS NUMBER

13753-71-4

NORMAN SUSDAT

PubChem

83701

ChemSpider

75524.0

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, 3 November 2025

ACETIC ACID, (DODECYLTHIO)-

Structure

Physicochemical Descriptors

Cross References