EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form


InChI Key	NJMIRMHNYQIHST-UHFFFAOYSA-M
Smiles	CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCC[P+](CCCC)(CCCC)CCCC
InChI	InChI=1S/C18H30O3S.C16H36P/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);5-16H2,1-4H3/q;+1/p-1

InChI Key

NJMIRMHNYQIHST-UHFFFAOYSA-M

Smiles

CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCC[P+](CCCC)(CCCC)CCCC

InChI

InChI=1S/C18H30O3S.C16H36P/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);5-16H2,1-4H3/q;+1/p-1

Property Name	Value
Molecular Formula	C34H65O3PS
Molecular Weight	584.44
AlogP	11.26
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	24.0
Polar Surface Area	57.2
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C34H65O3PS

Molecular Weight

584.44

AlogP

11.26

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

24.0

Polar Surface Area

57.2

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	111503-99-2
NORMAN SUSDAT
PubChem	21976050

Resources

Reference

CAS NUMBER

111503-99-2

NORMAN SUSDAT

PubChem

21976050

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...

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Last update: Monday, 3 November 2025

DODECYLBENZENESULFONATE, TETRABUTYLPHOSPHONIUM SALT

Structure

Physicochemical Descriptors

Cross References