EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FQ5VC928NN
EPA CompTox	DTXSID70202554

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FQ5VC928NN

EPA CompTox

DTXSID70202554


InChI Key	VCZMOZVQLARCOE-UHFFFAOYSA-N
Smiles	O=C(CCCCCCCCCCCCC)CCCCCCCCCCCCC
InChI	InChI=1/C27H54O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3

InChI Key

VCZMOZVQLARCOE-UHFFFAOYSA-N

Smiles

O=C(CCCCCCCCCCCCC)CCCCCCCCCCCCC

InChI

InChI=1/C27H54O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3

Property Name	Value
Molecular Formula	C27H54O
Molecular Weight	394.42
AlogP	9.96
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	24.0
Polar Surface Area	17.07
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C27H54O

Molecular Weight

394.42

AlogP

9.96

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

24.0

Polar Surface Area

17.07

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	542-50-7
NORMAN SUSDAT
FDA SRS	FQ5VC928NN
PubChem	10955

Resources

Reference

CAS NUMBER

542-50-7

NORMAN SUSDAT

FDA SRS

FQ5VC928NN

PubChem

10955

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

HEPTACOSAN-14-ONE

Structure

Physicochemical Descriptors

Cross References