EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9NGZ4GPE20
EPA CompTox	DTXSID80219113

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9NGZ4GPE20

EPA CompTox

DTXSID80219113


InChI Key	BFYRHDVAEJIBON-UHFFFAOYSA-N
Smiles	CC(C)(Oc1ccc(Cl)cc1)C(=O)OC(COC(=O)c2cccnc2)COC(=O)c3cccnc3
InChI	InChI=1S/C25H23ClN2O7/c1-25(2,35-20-9-7-19(26)8-10-20)24(31)34-21(15-32-22(29)17-5-3-11-27-13-17)16-33-23(30)18-6-4-12-28-14-18/h3-14,21H,15-16H2,1-2H3

InChI Key

BFYRHDVAEJIBON-UHFFFAOYSA-N

Smiles

CC(C)(Oc1ccc(Cl)cc1)C(=O)OC(COC(=O)c2cccnc2)COC(=O)c3cccnc3

InChI

InChI=1S/C25H23ClN2O7/c1-25(2,35-20-9-7-19(26)8-10-20)24(31)34-21(15-32-22(29)17-5-3-11-27-13-17)16-33-23(30)18-6-4-12-28-14-18/h3-14,21H,15-16H2,1-2H3

Property Name	Value
Molecular Formula	C25H23Cl1N2O7
Molecular Weight	498.12
AlogP	3.91
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	10.0
Polar Surface Area	113.91
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C25H23Cl1N2O7

Molecular Weight

498.12

AlogP

3.91

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

10.0

Polar Surface Area

113.91

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	69047-39-8
NORMAN SUSDAT
FDA SRS	9NGZ4GPE20

Resources

Reference

CAS NUMBER

69047-39-8

NORMAN SUSDAT

FDA SRS

9NGZ4GPE20

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

BINIFIBRATE

Structure

Physicochemical Descriptors

Cross References