EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	76H4B905AX
EPA CompTox	DTXSID70886116

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

76H4B905AX

EPA CompTox

DTXSID70886116


InChI Key	YLNMHCDVFVPONQ-QBFSEMIESA-N
Smiles	CCCCCCCCCCC(=O)CCCC=C/CCCCC
InChI	InChI=1S/C21H40O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h11,13H,3-10,12,14-20H2,1-2H3/b13-11-

InChI Key

YLNMHCDVFVPONQ-QBFSEMIESA-N

Smiles

CCCCCCCCCCC(=O)CCCC=C/CCCCC

InChI

InChI=1S/C21H40O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h11,13H,3-10,12,14-20H2,1-2H3/b13-11-

Property Name	Value
Molecular Formula	C21H40O1
Molecular Weight	308.31
AlogP	7.39
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	17.07
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C21H40O1

Molecular Weight

308.31

AlogP

7.39

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

17.07

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	54844-65-4
NORMAN SUSDAT
FDA SRS	76H4B905AX

Resources

Reference

CAS NUMBER

54844-65-4

NORMAN SUSDAT

FDA SRS

76H4B905AX

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

(Z)-6-HENEICOSEN-11-ONE

Structure

Physicochemical Descriptors

Cross References