EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WOR3CS513R
EPA CompTox	DTXSID1021168

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WOR3CS513R

EPA CompTox

DTXSID1021168


InChI Key	ATTZFSUZZUNHBP-UHFFFAOYNA-N
Smiles	CCCCCCCCS(=O)C(C)Cc1cc2c(OCO2)cc1
InChI	InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3/t15-,22-/m0/s1

InChI Key

ATTZFSUZZUNHBP-UHFFFAOYNA-N

Smiles

CCCCCCCCS(=O)C(C)Cc1cc2c(OCO2)cc1

InChI

InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3/t15-,22-/m0/s1

Property Name	Value
Molecular Formula	C18H28O3S1
Molecular Weight	324.18
AlogP	4.46
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	35.53
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H28O3S1

Molecular Weight

324.18

AlogP

4.46

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

35.53

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	120-62-7
NORMAN SUSDAT
FDA SRS	WOR3CS513R
ChemSpider	8134.0

Resources

Reference

CAS NUMBER

120-62-7

NORMAN SUSDAT

FDA SRS

WOR3CS513R

ChemSpider

8134.0

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

PIPERONYL SULFOXIDE

Structure

Physicochemical Descriptors

Cross References