EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	47JUM7D622
EPA CompTox	DTXSID10208994

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

47JUM7D622

EPA CompTox

DTXSID10208994


InChI Key	HMTJIKVWJRSKMY-UXBLZVDNSA-N
Smiles	O=C(CCn1c(CN2CCN(C/C=C/c3ccccc3)CC2)nc2c1cccc2)c1ccco1
InChI	InChI=1S/C28H30N4O2/c33-26(27-13-7-21-34-27)14-16-32-25-12-5-4-11-24(25)29-28(32)22-31-19-17-30(18-20-31)15-6-10-23-8-2-1-3-9-23/h1-13,21H,14-20,22H2/b10-6+

InChI Key

HMTJIKVWJRSKMY-UXBLZVDNSA-N

Smiles

O=C(CCn1c(CN2CCN(C/C=C/c3ccccc3)CC2)nc2c1cccc2)c1ccco1

InChI

InChI=1S/C28H30N4O2/c33-26(27-13-7-21-34-27)14-16-32-25-12-5-4-11-24(25)29-28(32)22-31-19-17-30(18-20-31)15-6-10-23-8-2-1-3-9-23/h1-13,21H,14-20,22H2/b10-6+

Property Name	Value
Molecular Formula	C28H30N4O2
Molecular Weight	454.24
AlogP	4.73
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	9.0
Polar Surface Area	54.51
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H30N4O2

Molecular Weight

454.24

AlogP

4.73

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

9.0

Polar Surface Area

54.51

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	60248-23-9
NORMAN SUSDAT
FDA SRS	47JUM7D622
PubChem	6436095
ChemSpider	4940769.0

Resources

Reference

CAS NUMBER

60248-23-9

NORMAN SUSDAT

FDA SRS

47JUM7D622

PubChem

6436095

ChemSpider

4940769.0

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

FUPRAZOLE

Structure

Physicochemical Descriptors

Cross References