EcoDrugPlus


Keyword(s):	Natural Toxins ; Indoor Environment Substances
Molecule Category	Free-form
UNII	K4497H250W
EPA CompTox	DTXSID80942873

Keyword(s):

Natural Toxins ; Indoor Environment Substances

Molecule Category

Free-form

UNII

K4497H250W

EPA CompTox

DTXSID80942873


InChI Key	UVOLYTDXHDXWJU-UHFFFAOYSA-N
Smiles	CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1)O
InChI	InChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3

InChI Key

UVOLYTDXHDXWJU-UHFFFAOYSA-N

Smiles

CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1)O

InChI

InChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3

Property Name	Value
Molecular Formula	C21H30O2
Molecular Weight	314.22
AlogP	6.04
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	29.46
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H30O2

Molecular Weight

314.22

AlogP

6.04

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

29.46

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	20675-51-8
NORMAN SUSDAT
FDA SRS	K4497H250W
PubChem	30219
ChemSpider	28064.0

Resources

Reference

CAS NUMBER

20675-51-8

NORMAN SUSDAT

FDA SRS

K4497H250W

PubChem

30219

ChemSpider

28064.0

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

CANNABICHROMENE

Structure

Physicochemical Descriptors

Cross References