EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID9070531

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID9070531


InChI Key	PDPQOUABMCNPBG-UHFFFAOYSA-O
Smiles	CCO[S]([O-])(=O)=O.CC[N+](C)(C)CCCNC(=O)CCCCCCCCCCCCCCC(C)C
InChI	InChI=1S/C25H52N2O.C2H6O4S/c1-6-27(4,5)23-19-22-26-25(28)21-18-16-14-12-10-8-7-9-11-13-15-17-20-24(2)3;1-2-6-7(3,4)5/h24H,6-23H2,1-5H3;2H2,1H3,(H,3,4,5)

InChI Key

PDPQOUABMCNPBG-UHFFFAOYSA-O

Smiles

CCO[S]([O-])(=O)=O.CC[N+](C)(C)CCCNC(=O)CCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C25H52N2O.C2H6O4S/c1-6-27(4,5)23-19-22-26-25(28)21-18-16-14-12-10-8-7-9-11-13-15-17-20-24(2)3;1-2-6-7(3,4)5/h24H,6-23H2,1-5H3;2H2,1H3,(H,3,4,5)

Property Name	Value
Molecular Formula	C25H53N2O1
Molecular Weight	522.41
AlogP	6.17
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	22.0
Polar Surface Area	99.02
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C25H53N2O1

Molecular Weight

522.41

AlogP

6.17

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

22.0

Polar Surface Area

99.02

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	67633-63-0
NORMAN SUSDAT
PubChem	105495
ChemSpider	95138.0

Resources

Reference

CAS NUMBER

67633-63-0

NORMAN SUSDAT

PubChem

105495

ChemSpider

95138.0

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...

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Last update: Monday, 3 November 2025

1-PROPANAMINIUM, N-ETHYL-N,N-DIMETHYL-3-[(1-OXOISOOCTADECYL)AMINO]-, ETHYL SULFATE

Structure

Physicochemical Descriptors

Cross References