EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80891332

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80891332


InChI Key	VCKAUONIDRWIGP-UHFFFAOYSA-N
Smiles	OS(=O)(=O)c1ccc(CCCCCCCCCC(=O)O)cc1
InChI	InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21)

InChI Key

VCKAUONIDRWIGP-UHFFFAOYSA-N

Smiles

OS(=O)(=O)c1ccc(CCCCCCCCCC(=O)O)cc1

InChI

InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21)

Property Name	Value
Molecular Formula	C16H24O5S1
Molecular Weight	328.13
AlogP	3.68
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	91.67
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H24O5S1

Molecular Weight

328.13

AlogP

3.68

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

91.67

Heavy Atoms

22.0

Resources	Reference
NORMAN SUSDAT
PubChem	100942782
ChemSpider	34501326.0

Resources

Reference

NORMAN SUSDAT

PubChem

100942782

ChemSpider

34501326.0

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

10-(4-SULFOPHENYL)DECANOIC ACID

Structure

Physicochemical Descriptors

Cross References