EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10155131

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10155131


InChI Key	PQOBBMHTPLNVQU-UHFFFAOYSA-N
Smiles	[Na+].CC(C)(C)CC(C)(C)c1ccc(OCCO[S]([O-])(=O)=O)cc1
InChI	InChI=1S/C16H26O5S.Na/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)20-10-11-21-22(17,18)19;/h6-9H,10-12H2,1-5H3,(H,17,18,19);/q;+1/p-1

InChI Key

PQOBBMHTPLNVQU-UHFFFAOYSA-N

Smiles

[Na+].CC(C)(C)CC(C)(C)c1ccc(OCCO[S]([O-])(=O)=O)cc1

InChI

InChI=1S/C16H26O5S.Na/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)20-10-11-21-22(17,18)19;/h6-9H,10-12H2,1-5H3,(H,17,18,19);/q;+1/p-1

Property Name	Value
Molecular Formula	C16H26O5S1
Molecular Weight	352.13
AlogP	0.26
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	75.66
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H26O5S1

Molecular Weight

352.13

AlogP

0.26

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

75.66

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	12627-38-2
NORMAN SUSDAT
PubChem	166722
ChemSpider	145863.0

Resources

Reference

CAS NUMBER

12627-38-2

NORMAN SUSDAT

PubChem

166722

ChemSpider

145863.0

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

TRITON X-301

Structure

Physicochemical Descriptors

Cross References