EcoDrugPlus


Keyword(s):	Persistent mobile and Toxic Substances ; Drinking Water Chemicals ; Food Contact Chemicals
Molecule Category	Free-form
UNII	30M429ANKL
EPA CompTox	DTXSID4024276

Keyword(s):

Persistent mobile and Toxic Substances ; Drinking Water Chemicals ; Food Contact Chemicals

Molecule Category

Free-form

UNII

30M429ANKL

EPA CompTox

DTXSID4024276


InChI Key	ZYHMJXZULPZUED-UHFFFAOYSA-N
Smiles	CC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1
InChI	InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3

InChI Key

ZYHMJXZULPZUED-UHFFFAOYSA-N

Smiles

CC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1

InChI

InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3

Property Name	Value
Molecular Formula	C19H26O4S1
Molecular Weight	350.16
AlogP	3.92
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	44.76
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H26O4S1

Molecular Weight

350.16

AlogP

3.92

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

44.76

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	2312-35-8
NORMAN SUSDAT
FDA SRS	30M429ANKL
PubChem	4936
ChemSpider	4767.0

Resources

Reference

CAS NUMBER

2312-35-8

NORMAN SUSDAT

FDA SRS

30M429ANKL

PubChem

4936

ChemSpider

4767.0

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

PROPARGITE

Structure

Physicochemical Descriptors

Cross References