EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4VHA74FZP4
EPA CompTox	DTXSID30180001

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4VHA74FZP4

EPA CompTox

DTXSID30180001


InChI Key	UVMACQYJONOGQU-UHFFFAOYSA-N
Smiles	CCCCCCCS(=O)CCCCCCC
InChI	InChI=1S/C14H30OS/c1-3-5-7-9-11-13-16(15)14-12-10-8-6-4-2/h3-14H2,1-2H3

InChI Key

UVMACQYJONOGQU-UHFFFAOYSA-N

Smiles

CCCCCCCS(=O)CCCCCCC

InChI

InChI=1S/C14H30OS/c1-3-5-7-9-11-13-16(15)14-12-10-8-6-4-2/h3-14H2,1-2H3

Property Name	Value
Molecular Formula	C14H30O1S1
Molecular Weight	246.2
AlogP	4.68
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	17.07
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H30O1S1

Molecular Weight

246.2

AlogP

4.68

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

17.07

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	25355-20-8
NORMAN SUSDAT
FDA SRS	4VHA74FZP4
PubChem	91426
ChemSpider	82556.0

Resources

Reference

CAS NUMBER

25355-20-8

NORMAN SUSDAT

FDA SRS

4VHA74FZP4

PubChem

91426

ChemSpider

82556.0

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

1,1'-SULPHINYLBISHEPTANE

Structure

Physicochemical Descriptors

Cross References