EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PAA7JJZ94U
EPA CompTox	DTXSID70222555

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PAA7JJZ94U

EPA CompTox

DTXSID70222555


InChI Key	PHHARXZXERDTMG-UHFFFAOYSA-N
Smiles	COc1cc2c([nH]c3c(C)c4c(c(=O)[nH]cc4)c(C)c23)cc1
InChI	InChI=1S/C18H16N2O2/c1-9-12-6-7-19-18(21)16(12)10(2)15-13-8-11(22-3)4-5-14(13)20-17(9)15/h4-8,20H,1-3H3,(H,19,21)

InChI Key

PHHARXZXERDTMG-UHFFFAOYSA-N

Smiles

COc1cc2c([nH]c3c(C)c4c(c(=O)[nH]cc4)c(C)c23)cc1

InChI

InChI=1S/C18H16N2O2/c1-9-12-6-7-19-18(21)16(12)10(2)15-13-8-11(22-3)4-5-14(13)20-17(9)15/h4-8,20H,1-3H3,(H,19,21)

Property Name	Value
Molecular Formula	C18H16N2O2
Molecular Weight	292.12
AlogP	3.79
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	57.88
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H16N2O2

Molecular Weight

292.12

AlogP

3.79

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

57.88

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	72237-94-6
NORMAN SUSDAT
FDA SRS	PAA7JJZ94U
PubChem	13074407
ChemSpider	21168428.0

Resources

Reference

CAS NUMBER

72237-94-6

NORMAN SUSDAT

FDA SRS

PAA7JJZ94U

PubChem

13074407

ChemSpider

21168428.0

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

2,6-DIHYDRO-9-METHOXY-5,11-DIMETHYL-1H-PYRIDO(4,3-B)CARBAZOL-1-ONE

Structure

Physicochemical Descriptors

Cross References