EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID90241066

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID90241066


InChI Key	HRAIMTSEQYIOFN-UHFFFAOYSA-L
Smiles	O=C(CCCCCCCCCCCCCCCCC)CC[N+](C)(CCC(=O)CCCCCCCCCCCCCCCCC)CCC(=O)CCCCCCCCCCCCCCCCC.O=S(=O)([O-])[O-]
InChI	InChI=1/C61H120NO3.H2O4S/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-59(63)53-56-62(4,57-54-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)58-55-61(65)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;1-5(2,3)4/h5-58H2,1-4H3;(H2,1,2,3,4)/q+1;/p-2

InChI Key

HRAIMTSEQYIOFN-UHFFFAOYSA-L

Smiles

O=C(CCCCCCCCCCCCCCCCC)CC[N+](C)(CCC(=O)CCCCCCCCCCCCCCCCC)CCC(=O)CCCCCCCCCCCCCCCCC.O=S(=O)([O-])[O-]

InChI

InChI=1/C61H120NO3.H2O4S/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-59(63)53-56-62(4,57-54-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)58-55-61(65)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;1-5(2,3)4/h5-58H2,1-4H3;(H2,1,2,3,4)/q+1;/p-2

Property Name	Value
Molecular Formula	C61H120NO3
Molecular Weight	1010.88
AlogP	18.76
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	57.0
Polar Surface Area	131.47
Heavy Atoms	70.0

Property Name

Value

Molecular Formula

C61H120NO3

Molecular Weight

1010.88

AlogP

18.76

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

57.0

Polar Surface Area

131.47

Heavy Atoms

70.0

Resources	Reference
CAS NUMBER	94213-62-4
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

94213-62-4

NORMAN SUSDAT

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

METHYLTRIS[2-OCTADECANOYLETHYL]AMMONIUM HYDROGEN SULPHATE

Structure

Physicochemical Descriptors

Cross References