EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C9K53R3PRN
EPA CompTox	DTXSID40212721

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C9K53R3PRN

EPA CompTox

DTXSID40212721


InChI Key	HCOZRFYGIFMIEX-UHFFFAOYSA-N
Smiles	Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
InChI	InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2

InChI Key

HCOZRFYGIFMIEX-UHFFFAOYSA-N

Smiles

Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O

InChI

InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2

Property Name	Value
Molecular Formula	C21H26O5
Molecular Weight	358.18
AlogP	4.67
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	97.99
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H26O5

Molecular Weight

358.18

AlogP

4.67

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

97.99

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	63335-25-1
NORMAN SUSDAT
FDA SRS	C9K53R3PRN

Resources

Reference

CAS NUMBER

63335-25-1

NORMAN SUSDAT

FDA SRS

C9K53R3PRN

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

MALABARICONE C

Structure

Physicochemical Descriptors

Cross References