EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID6065058

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID6065058


InChI Key	ZTFPMLHJBJMKPX-UHFFFAOYSA-M
Smiles	O=S(=O)([O-])OCC.CCCCCCCCCCCCCCCCCC[N+](C)(CC)CCCCCCCCCCCCCCCCCC
InChI	InChI=1/C39H82N.C2H6O4S/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40(4,7-3)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;1-2-6-7(3,4)5/h5-39H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1

InChI Key

ZTFPMLHJBJMKPX-UHFFFAOYSA-M

Smiles

O=S(=O)([O-])OCC.CCCCCCCCCCCCCCCCCC[N+](C)(CC)CCCCCCCCCCCCCCCCCC

InChI

InChI=1/C39H82N.C2H6O4S/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40(4,7-3)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2;1-2-6-7(3,4)5/h5-39H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1

Property Name	Value
Molecular Formula	C39H82N
Molecular Weight	689.64
AlogP	13.46
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	37.0
Polar Surface Area	66.43
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C39H82N

Molecular Weight

689.64

AlogP

13.46

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

37.0

Polar Surface Area

66.43

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	10378-14-0
NORMAN SUSDAT
PubChem	82596

Resources

Reference

CAS NUMBER

10378-14-0

NORMAN SUSDAT

PubChem

82596

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

ETHYLMETHYLDI(OCTADECYL)AMMONIUM ETHYL SULPHATE

Structure

Physicochemical Descriptors

Cross References