EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2047307

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2047307


InChI Key	OMSPUVWUIHNYCS-UHFFFAOYSA-N
Smiles	CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=CC4=C3C=CN4CCC(=O)O
InChI	InChI=1S/C23H22N2O4/c1-16-19(24-23(29-16)17-6-3-2-4-7-17)12-15-28-21-9-5-8-20-18(21)10-13-25(20)14-11-22(26)27/h2-10,13H,11-12,14-15H2,1H3,(H,26,27)

InChI Key

OMSPUVWUIHNYCS-UHFFFAOYSA-N

Smiles

CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=CC4=C3C=CN4CCC(=O)O

InChI

InChI=1S/C23H22N2O4/c1-16-19(24-23(29-16)17-6-3-2-4-7-17)12-15-28-21-9-5-8-20-18(21)10-13-25(20)14-11-22(26)27/h2-10,13H,11-12,14-15H2,1H3,(H,26,27)

Property Name	Value
Molecular Formula	C23H22N2O4
Molecular Weight	390.16
AlogP	4.7
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	77.49
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C23H22N2O4

Molecular Weight

390.16

AlogP

4.7

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

77.49

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	501027-49-2
NORMAN SUSDAT
PubChem	10134976
ChemSpider	8310489.0

Resources

Reference

CAS NUMBER

501027-49-2

NORMAN SUSDAT

PubChem

10134976

ChemSpider

8310489.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PD-0333941

Structure

Physicochemical Descriptors

Cross References