EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7QAW228VFP
EPA CompTox	DTXSID40171001

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7QAW228VFP

EPA CompTox

DTXSID40171001


InChI Key	CPXAGPKGSHRHIO-UHFFFAOYSA-N
Smiles	COc1cc2c([nH]c3c(C)cc(C=O)c(C)c23)cc1
InChI	InChI=1S/C16H15NO2/c1-9-6-11(8-18)10(2)15-13-7-12(19-3)4-5-14(13)17-16(9)15/h4-8,17H,1-3H3

InChI Key

CPXAGPKGSHRHIO-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C16H15NO2/c1-9-6-11(8-18)10(2)15-13-7-12(19-3)4-5-14(13)17-16(9)15/h4-8,17H,1-3H3

Property Name	Value
Molecular Formula	C16H15N1O2
Molecular Weight	253.11
AlogP	3.76
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	42.09
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H15N1O2

Molecular Weight

253.11

AlogP

3.76

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

42.09

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	18073-15-9
NORMAN SUSDAT
FDA SRS	7QAW228VFP
PubChem	87444
ChemSpider	78878.0

Resources

Reference

CAS NUMBER

18073-15-9

NORMAN SUSDAT

FDA SRS

7QAW228VFP

PubChem

87444

ChemSpider

78878.0

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

6-METHOXY-1,4-DIMETHYL-9H-CARBAZOLE-3-CARBALDEHYDE

Structure

Physicochemical Descriptors

Cross References