EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5730Z864KG
EPA CompTox	DTXSID50878534

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5730Z864KG

EPA CompTox

DTXSID50878534


InChI Key	WRWBCPJQPDHXTJ-UHFFFAOYSA-N
Smiles	CC1(O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
InChI	InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,14-17,21-22H,5-12H2,1-3H3

InChI Key

WRWBCPJQPDHXTJ-UHFFFAOYSA-N

Smiles

CC1(O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

InChI

InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,14-17,21-22H,5-12H2,1-3H3

Property Name	Value
Molecular Formula	C20H32O2
Molecular Weight	304.24
AlogP	4.06
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	40.46
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H32O2

Molecular Weight

304.24

AlogP

4.06

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

40.46

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	521-10-8
NORMAN SUSDAT
FDA SRS	5730Z864KG
PubChem	229021
ChemSpider	199375.0

Resources

Reference

CAS NUMBER

521-10-8

NORMAN SUSDAT

FDA SRS

5730Z864KG

PubChem

229021

ChemSpider

199375.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

METHANDRIOL

Structure

Physicochemical Descriptors

Cross References