EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W41Z308IA3

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W41Z308IA3


InChI Key	PXODZCMXOZRVEN-UHFFFAOYSA-N
Smiles	CC(C)(C)c1ccc(OCC(O)COc2ccc(cc2)C(O)=O)cc1
InChI	InChI=1S/C20H24O5/c1-20(2,3)15-6-10-18(11-7-15)25-13-16(21)12-24-17-8-4-14(5-9-17)19(22)23/h4-11,16,21H,12-13H2,1-3H3,(H,22,23)

InChI Key

PXODZCMXOZRVEN-UHFFFAOYSA-N

Smiles

CC(C)(C)c1ccc(OCC(O)COc2ccc(cc2)C(O)=O)cc1

InChI

InChI=1S/C20H24O5/c1-20(2,3)15-6-10-18(11-7-15)25-13-16(21)12-24-17-8-4-14(5-9-17)19(22)23/h4-11,16,21H,12-13H2,1-3H3,(H,22,23)

Property Name	Value
Molecular Formula	C20H24O5
Molecular Weight	344.16
AlogP	3.5
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	75.99
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H24O5

Molecular Weight

344.16

AlogP

3.5

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

75.99

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	56488-59-6
NORMAN SUSDAT
FDA SRS	W41Z308IA3

Resources

Reference

CAS NUMBER

56488-59-6

NORMAN SUSDAT

FDA SRS

W41Z308IA3

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

TERBUFIBROL

Structure

Physicochemical Descriptors

Cross References