EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	CNY5ZTN8E3
EPA CompTox	DTXSID401045922

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

CNY5ZTN8E3

EPA CompTox

DTXSID401045922


InChI Key	TWKHUZXSTKISQC-UHFFFAOYSA-N
Smiles	CCCCCC1=CC(=C(C(=C1)O)C2=C(C=CC(=C2)C)C(=C)C)O
InChI	InChI=1S/C21H26O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h9-13,22-23H,2,5-8H2,1,3-4H3

InChI Key

TWKHUZXSTKISQC-UHFFFAOYSA-N

Smiles

CCCCCC1=CC(=C(C(=C1)O)C2=C(C=CC(=C2)C)C(=C)C)O

InChI

InChI=1S/C21H26O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h9-13,22-23H,2,5-8H2,1,3-4H3

Property Name	Value
Molecular Formula	C21H26O2
Molecular Weight	310.19
AlogP	5.84
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	40.46
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H26O2

Molecular Weight

310.19

AlogP

5.84

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

40.46

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	39624-81-2
NORMAN SUSDAT
FDA SRS	CNY5ZTN8E3
PubChem	11551346
ChemSpider	9726124.0

Resources

Reference

CAS NUMBER

39624-81-2

NORMAN SUSDAT

FDA SRS

CNY5ZTN8E3

PubChem

11551346

ChemSpider

9726124.0

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

CANNABINODIOL

Structure

Physicochemical Descriptors

Cross References