EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1BBD3123X6
EPA CompTox	DTXSID501028765

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1BBD3123X6

EPA CompTox

DTXSID501028765


InChI Key	VGXLQFPZGUQVQW-JBKQDOAHSA-N
Smiles	OC1(CC)CCC2C3CC=C4CCCCC4C3CCC21C
InChI	InChI=1/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h8,15-18,21H,3-7,9-13H2,1-2H3

InChI Key

VGXLQFPZGUQVQW-JBKQDOAHSA-N

Smiles

OC1(CC)CCC2C3CC=C4CCCCC4C3CCC21C

InChI

InChI=1/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h8,15-18,21H,3-7,9-13H2,1-2H3

Property Name	Value
Molecular Formula	C20H32O
Molecular Weight	288.25
AlogP	5.09
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C20H32O

Molecular Weight

288.25

AlogP

5.09

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	16915-78-9
NORMAN SUSDAT
FDA SRS	1BBD3123X6
PubChem	20055427

Resources

Reference

CAS NUMBER

16915-78-9

NORMAN SUSDAT

FDA SRS

1BBD3123X6

PubChem

20055427

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

BOLENOL

Structure

Physicochemical Descriptors

Cross References