EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID00196472

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID00196472


InChI Key	AIGJXJOKJZSSLT-UHFFFAOYSA-N
Smiles	[OH-].O=S(=O)(O)CCC[N+](C)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChI	InChI=1/C40H83NO3S.H2O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-41(3,39-36-40-45(42,43)44)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h4-40H2,1-3H3;1H2

InChI Key

AIGJXJOKJZSSLT-UHFFFAOYSA-N

Smiles

[OH-].O=S(=O)(O)CCC[N+](C)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC

InChI

InChI=1/C40H83NO3S.H2O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-41(3,39-36-40-45(42,43)44)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h4-40H2,1-3H3;1H2

Property Name	Value
Molecular Formula	C40H84NO3S
Molecular Weight	675.62
AlogP	12.07
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	38.0
Polar Surface Area	88.7
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C40H84NO3S

Molecular Weight

675.62

AlogP

12.07

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

38.0

Polar Surface Area

88.7

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	45319-57-1
NORMAN SUSDAT
PubChem	3016449

Resources

Reference

CAS NUMBER

45319-57-1

NORMAN SUSDAT

PubChem

3016449

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

METHYLDIOCTADECYL(3-SULPHOPROPYL)AMMONIUM HYDROXIDE

Structure

Physicochemical Descriptors

Cross References