EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	44D8X9U00T
EPA CompTox	DTXSID30164341

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

44D8X9U00T

EPA CompTox

DTXSID30164341


InChI Key	HJFYFYWETUVIHT-UHFFFAOYSA-N
Smiles	COc1c(O)ccc(CCC(=O)CC(=O)CCc2ccc(O)cc2)c1
InChI	InChI=1S/C20H22O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-3,6-8,11-12,21,24H,4-5,9-10,13H2,1H3

InChI Key

HJFYFYWETUVIHT-UHFFFAOYSA-N

Smiles

COc1c(O)ccc(CCC(=O)CC(=O)CCc2ccc(O)cc2)c1

InChI

InChI=1S/C20H22O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-3,6-8,11-12,21,24H,4-5,9-10,13H2,1H3

Property Name	Value
Molecular Formula	C20H22O5
Molecular Weight	342.15
AlogP	3.2
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	83.83
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H22O5

Molecular Weight

342.15

AlogP

3.2

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

83.83

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	149579-07-7
NORMAN SUSDAT
FDA SRS	44D8X9U00T
PubChem	9906039
ChemSpider	8081692.0

Resources

Reference

CAS NUMBER

149579-07-7

NORMAN SUSDAT

FDA SRS

44D8X9U00T

PubChem

9906039

ChemSpider

8081692.0

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

TETRAHYDRODEMETHOXYDIFERULOYLMETHANE

Structure

Physicochemical Descriptors

Cross References