EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	X4XY4HH9NU
EPA CompTox	DTXSID60182356

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

X4XY4HH9NU

EPA CompTox

DTXSID60182356


InChI Key	KXKOBIRSQLNUPS-UHFFFAOYSA-N
Smiles	CCCCCC1=CC2=C(C(O)=C1C(O)=O)C1=C(C=CC(C)=C1)C(C)(C)O2
InChI	InChI=1S/C22H26O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h9-12,23H,5-8H2,1-4H3,(H,24,25)

InChI Key

KXKOBIRSQLNUPS-UHFFFAOYSA-N

Smiles

CCCCCC1=CC2=C(C(O)=C1C(O)=O)C1=C(C=CC(C)=C1)C(C)(C)O2

InChI

InChI=1S/C22H26O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h9-12,23H,5-8H2,1-4H3,(H,24,25)

Property Name	Value
Molecular Formula	C22H26O4
Molecular Weight	354.18
AlogP	5.43
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	66.76
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H26O4

Molecular Weight

354.18

AlogP

5.43

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

66.76

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	2808-39-1
NORMAN SUSDAT
FDA SRS	X4XY4HH9NU
PubChem	3081990
ChemSpider	2339484.0

Resources

Reference

CAS NUMBER

2808-39-1

NORMAN SUSDAT

FDA SRS

X4XY4HH9NU

PubChem

3081990

ChemSpider

2339484.0

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

CANNABINOLIC ACID

Structure

Physicochemical Descriptors

Cross References