EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	J1K406072N
EPA CompTox	DTXSID701014168

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

J1K406072N

EPA CompTox

DTXSID701014168


InChI Key	QXACEHWTBCFNSA-SFQUDFHCSA-N
Smiles	CCCCCC1=CC(=C(C(=C1)O)CC=C(C)CCC=C(C)C)O
InChI	InChI=1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+

InChI Key

QXACEHWTBCFNSA-SFQUDFHCSA-N

Smiles

CCCCCC1=CC(=C(C(=C1)O)CC=C(C)CCC=C(C)C)O

InChI

InChI=1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+

Property Name	Value
Molecular Formula	C21H32O2
Molecular Weight	316.24
AlogP	6.07
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	40.46
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H32O2

Molecular Weight

316.24

AlogP

6.07

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

40.46

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	25654-31-3
NORMAN SUSDAT
FDA SRS	J1K406072N
PubChem	5315659
ChemSpider	4474921.0

Resources

Reference

CAS NUMBER

25654-31-3

NORMAN SUSDAT

FDA SRS

J1K406072N

PubChem

5315659

ChemSpider

4474921.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CANNABIGEROL

Structure

Physicochemical Descriptors

Cross References