EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3DPK9KFN2M
EPA CompTox	DTXSID901014621

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3DPK9KFN2M

EPA CompTox

DTXSID901014621


InChI Key	RJECHNNFRHZQKU-RMUVNZEASA-N
Smiles	CCCCCCCCC=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
InChI	InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

InChI Key

RJECHNNFRHZQKU-RMUVNZEASA-N

Smiles

CCCCCCCCC=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

InChI

InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

Property Name	Value
Molecular Formula	C45H78O2
Molecular Weight	650.6
AlogP	13.98
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	21.0
Polar Surface Area	26.3
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C45H78O2

Molecular Weight

650.6

AlogP

13.98

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

21.0

Polar Surface Area

26.3

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	303-43-5
NORMAN SUSDAT
FDA SRS	3DPK9KFN2M
PubChem	5379501
ChemSpider	4528064.0

Resources

Reference

CAS NUMBER

303-43-5

NORMAN SUSDAT

FDA SRS

3DPK9KFN2M

PubChem

5379501

ChemSpider

4528064.0

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

CHOLESTERYL OLEATE

Structure

Physicochemical Descriptors

Cross References