EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3R7NLP419C

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3R7NLP419C


InChI Key	JOFBZBDWOWPUMO-QARKFJNLSA-N
Smiles	C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C(=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(O)=O
InChI	InChI=1S/C21H28O5/c1-19-9-13(18(24)25)15(22)8-11(19)4-5-12-14-6-7-21(3,26)20(14,2)10-16(23)17(12)19/h8-9,12,14,16-17,23,26H,4-7,10H2,1-3H3,(H,24,25)/t12-,14-,16-,17+,19-,20-,21-/m0/s1

InChI Key

JOFBZBDWOWPUMO-QARKFJNLSA-N

Smiles

C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C(=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(O)=O

InChI

InChI=1S/C21H28O5/c1-19-9-13(18(24)25)15(22)8-11(19)4-5-12-14-6-7-21(3,26)20(14,2)10-16(23)17(12)19/h8-9,12,14,16-17,23,26H,4-7,10H2,1-3H3,(H,24,25)/t12-,14-,16-,17+,19-,20-,21-/m0/s1

Property Name	Value
Molecular Formula	C21H28O5
Molecular Weight	360.19
AlogP	2.47
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	94.83
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H28O5

Molecular Weight

360.19

AlogP

2.47

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

94.83

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	60023-92-9
NORMAN SUSDAT
FDA SRS	3R7NLP419C

Resources

Reference

CAS NUMBER

60023-92-9

NORMAN SUSDAT

FDA SRS

3R7NLP419C

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

ROXIBOLONE

Structure

Physicochemical Descriptors

Cross References