EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R83DZ78NWC
EPA CompTox	DTXSID4029775

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R83DZ78NWC

EPA CompTox

DTXSID4029775


InChI Key	XPBFTRCBWYTEOD-UHFFFAOYSA-N
Smiles	O=C1OC(=CCCCCCCCCCCCCCC)C1CCCCCCCCCCCCCCCC
InChI	InChI=1/C34H64O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-33(36-34(32)35)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3

InChI Key

XPBFTRCBWYTEOD-UHFFFAOYSA-N

Smiles

O=C1OC(=CCCCCCCCCCCCCCC)C1CCCCCCCCCCCCCCCC

InChI

InChI=1/C34H64O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-33(36-34(32)35)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3

Property Name	Value
Molecular Formula	C34H64O2
Molecular Weight	504.49
AlogP	12.01
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	28.0
Polar Surface Area	26.3
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C34H64O2

Molecular Weight

504.49

AlogP

12.01

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

28.0

Polar Surface Area

26.3

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	67845-95-8
NORMAN SUSDAT
FDA SRS	R83DZ78NWC
PubChem	106898

Resources

Reference

CAS NUMBER

67845-95-8

NORMAN SUSDAT

FDA SRS

R83DZ78NWC

PubChem

106898

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

3-HEXADECYL-4-PENTADECYLIDENEOXETAN-2-ONE

Structure

Physicochemical Descriptors

Cross References