EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60194999

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60194999


InChI Key	BLQFPOWOBDISTQ-UHFFFAOYSA-N
Smiles	CCCCc1c(OC(=O)c2c(OC(=O)C)cccc2)n(n(c1=O)c1ccccc1)c1ccccc1
InChI	InChI=1S/C28H26N2O5/c1-3-4-17-24-26(32)29(21-13-7-5-8-14-21)30(22-15-9-6-10-16-22)27(24)35-28(33)23-18-11-12-19-25(23)34-20(2)31/h5-16,18-19H,3-4,17H2,1-2H3

InChI Key

BLQFPOWOBDISTQ-UHFFFAOYSA-N

Smiles

CCCCc1c(OC(=O)c2c(OC(=O)C)cccc2)n(n(c1=O)c1ccccc1)c1ccccc1

InChI

InChI=1S/C28H26N2O5/c1-3-4-17-24-26(32)29(21-13-7-5-8-14-21)30(22-15-9-6-10-16-22)27(24)35-28(33)23-18-11-12-19-25(23)34-20(2)31/h5-16,18-19H,3-4,17H2,1-2H3

Property Name	Value
Molecular Formula	C28H26N2O5
Molecular Weight	470.18
AlogP	5.12
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	8.0
Polar Surface Area	79.53
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C28H26N2O5

Molecular Weight

470.18

AlogP

5.12

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

8.0

Polar Surface Area

79.53

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	42177-40-2
NORMAN SUSDAT
PubChem	12252028
ChemSpider	2284290.0

Resources

Reference

CAS NUMBER

42177-40-2

NORMAN SUSDAT

PubChem

12252028

ChemSpider

2284290.0

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, 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

4-BUTYL-2,5-DIHYDRO-5-OXO-1,2-DIPHENYL-1H-PYRAZOL-3-YL 2-(ACETYLOXY)BENZOATE

Structure

Physicochemical Descriptors

Cross References