EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60415272

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60415272


InChI Key	VJSBNBBOSZJDKB-KPEYJIHVSA-N
Smiles	CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O
InChI	InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17-,37-35+/t40-,41+/m0/s1

InChI Key

VJSBNBBOSZJDKB-KPEYJIHVSA-N

Smiles

CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O

InChI

InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17-,37-35+/t40-,41+/m0/s1

Property Name	Value
Molecular Formula	C42H81N1O3
Molecular Weight	647.62
AlogP	13.3
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	37.0
Polar Surface Area	73.05
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C42H81N1O3

Molecular Weight

647.62

AlogP

13.3

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

37.0

Polar Surface Area

73.05

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	54164-50-0
NORMAN SUSDAT
PubChem	5283568
ChemSpider	29787578.0

Resources

Reference

CAS NUMBER

54164-50-0

NORMAN SUSDAT

PubChem

5283568

ChemSpider

29787578.0

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, 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

C24:1 CER

Structure

Physicochemical Descriptors

Cross References