EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GR7I8IC3NO
EPA CompTox	DTXSID00198239

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GR7I8IC3NO

EPA CompTox

DTXSID00198239


InChI Key	UNRFDARCMOHDBJ-UHFFFAOYSA-N
Smiles	O=C(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
InChI	InChI=1/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3

InChI Key

UNRFDARCMOHDBJ-UHFFFAOYSA-N

Smiles

O=C(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC

InChI

InChI=1/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3

Property Name	Value
Molecular Formula	C31H62O
Molecular Weight	450.48
AlogP	11.52
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	28.0
Polar Surface Area	17.07
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C31H62O

Molecular Weight

450.48

AlogP

11.52

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

28.0

Polar Surface Area

17.07

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	502-73-8
NORMAN SUSDAT
FDA SRS	GR7I8IC3NO
PubChem	94741

Resources

Reference

CAS NUMBER

502-73-8

NORMAN SUSDAT

FDA SRS

GR7I8IC3NO

PubChem

94741

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

HENTRICONTAN-16-ONE

Structure

Physicochemical Descriptors

Cross References