EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5029764

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5029764


InChI Key	NTLJTEOZVLQFPY-CLFAGFIQNA-N
Smiles	CCCCCCCCC=CCCCCCCC=C1OC(=O)C1CCCCCCC=CCCCCCCCC
InChI	InChI=1S/C36H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34(36(37)38-35)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-34H,3-16,21-32H2,1-2H3/b19-17+,20-18+,35-33+/t34-/m0/s1

InChI Key

NTLJTEOZVLQFPY-CLFAGFIQNA-N

Smiles

CCCCCCCCC=CCCCCCCC=C1OC(=O)C1CCCCCCC=CCCCCCCCC

InChI

InChI=1S/C36H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34(36(37)38-35)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-34H,3-16,21-32H2,1-2H3/b19-17+,20-18+,35-33+/t34-/m0/s1

Property Name	Value
Molecular Formula	C36H64O2
Molecular Weight	528.49
AlogP	12.34
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	28.0
Polar Surface Area	26.3
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C36H64O2

Molecular Weight

528.49

AlogP

12.34

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

28.0

Polar Surface Area

26.3

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	56000-16-9
NORMAN SUSDAT
ChemSpider	17215672.0

Resources

Reference

CAS NUMBER

56000-16-9

NORMAN SUSDAT

ChemSpider

17215672.0

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

2-OXETANONE, 4-(8Z)-8-HEPTADECENYLIDENE-3-(7Z)-7-HEXADECENYL-

Structure

Physicochemical Descriptors

Cross References