EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DVS3ICM1DX
EPA CompTox	DTXSID6029838

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DVS3ICM1DX

EPA CompTox

DTXSID6029838


InChI Key	JITFPKAUEWZAOD-LAPDZXRHNA-N
Smiles	CCCCCCCCCCCCCCCCC=C1OC(CCCCCCCCCCCCCCCC)C1=O
InChI	InChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(37)34(38-35)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3/b35-33+/t34-/m0/s1

InChI Key

JITFPKAUEWZAOD-LAPDZXRHNA-N

Smiles

CCCCCCCCCCCCCCCCC=C1OC(CCCCCCCCCCCCCCCC)C1=O

InChI

InChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(37)34(38-35)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3/b35-33+/t34-/m0/s1

Property Name	Value
Molecular Formula	C36H68O2
Molecular Weight	532.52
AlogP	12.58
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	30.0
Polar Surface Area	26.3
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C36H68O2

Molecular Weight

532.52

AlogP

12.58

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

30.0

Polar Surface Area

26.3

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	94109-14-5
NORMAN SUSDAT
FDA SRS	DVS3ICM1DX
ChemSpider	17215693.0

Resources

Reference

CAS NUMBER

94109-14-5

NORMAN SUSDAT

FDA SRS

DVS3ICM1DX

ChemSpider

17215693.0

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...

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

Last update: Monday, 3 November 2025

2-HEPTADECYLIDENE-4-HEXADECYLOXETAN-3-ONE

Structure

Physicochemical Descriptors

Cross References