EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6065638

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6065638


InChI Key	XZDLFPWBCHSYFJ-UHFFFAOYSA-N
Smiles	Cc1cc2c([nH]c3c(Cc4c(C3)c(=O)c3c([nH]4)ccc(C)c3)c2=O)cc1
InChI	InChI=1S/C22H18N2O2/c1-11-3-5-17-13(7-11)21(25)15-9-20-16(10-19(15)23-17)22(26)14-8-12(2)4-6-18(14)24-20/h3-8H,9-10H2,1-2H3,(H,23,25)(H,24,26)

InChI Key

XZDLFPWBCHSYFJ-UHFFFAOYSA-N

Smiles

Cc1cc2c([nH]c3c(Cc4c(C3)c(=O)c3c([nH]4)ccc(C)c3)c2=O)cc1

InChI

InChI=1S/C22H18N2O2/c1-11-3-5-17-13(7-11)21(25)15-9-20-16(10-19(15)23-17)22(26)14-8-12(2)4-6-18(14)24-20/h3-8H,9-10H2,1-2H3,(H,23,25)(H,24,26)

Property Name	Value
Molecular Formula	C22H18N2O2
Molecular Weight	342.14
AlogP	3.48
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	65.72
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H18N2O2

Molecular Weight

342.14

AlogP

3.48

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

65.72

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	13796-22-0
NORMAN SUSDAT
PubChem	83738
ChemSpider	75560.0

Resources

Reference

CAS NUMBER

13796-22-0

NORMAN SUSDAT

PubChem

83738

ChemSpider

75560.0

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

QUINO[2,3-B]ACRIDINE-7,14-DIONE, 5,6,12,13-TETRAHYDRO-2,9-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References