EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50190061

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50190061


InChI Key	YCBKSSAWEUDACY-UHFFFAOYSA-N
Smiles	CCCCCc1cc(O)c2C3C=C(CO)CCC3C(C)(C)Oc2c1
InChI	InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3

InChI Key

YCBKSSAWEUDACY-UHFFFAOYSA-N

Smiles

CCCCCc1cc(O)c2C3C=C(CO)CCC3C(C)(C)Oc2c1

InChI

InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3

Property Name	Value
Molecular Formula	C21H30O3
Molecular Weight	330.22
AlogP	4.71
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	49.69
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H30O3

Molecular Weight

330.22

AlogP

4.71

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

49.69

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	36557-05-8
NORMAN SUSDAT
PubChem	37482
ChemSpider	34385.0

Resources

Reference

CAS NUMBER

36557-05-8

NORMAN SUSDAT

PubChem

37482

ChemSpider

34385.0

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

11-HYDROXYTETRAHYDROCANNABINOL

Structure

Physicochemical Descriptors

Cross References