EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30222556

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30222556


InChI Key	OBHHXTZLKQPULF-UHFFFAOYSA-N
Smiles	COc1cc2c([nH]c3c(C)c4c(c(C)c23)c(Cl)ncc4)cc1
InChI	InChI=1S/C18H15ClN2O/c1-9-12-6-7-20-18(19)16(12)10(2)15-13-8-11(22-3)4-5-14(13)21-17(9)15/h4-8,21H,1-3H3

InChI Key

OBHHXTZLKQPULF-UHFFFAOYSA-N

Smiles

COc1cc2c([nH]c3c(C)c4c(c(C)c23)c(Cl)ncc4)cc1

InChI

InChI=1S/C18H15ClN2O/c1-9-12-6-7-20-18(19)16(12)10(2)15-13-8-11(22-3)4-5-14(13)21-17(9)15/h4-8,21H,1-3H3

Property Name	Value
Molecular Formula	C18H15Cl1N2O1
Molecular Weight	310.09
AlogP	5.15
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	37.91
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H15Cl1N2O1

Molecular Weight

310.09

AlogP

5.15

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

37.91

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	72237-98-0
NORMAN SUSDAT
PubChem	13074405
ChemSpider	21168429.0

Resources

Reference

CAS NUMBER

72237-98-0

NORMAN SUSDAT

PubChem

13074405

ChemSpider

21168429.0

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

1-CHLORO-9-METHOXY-5,11-DIMETHYL-6H-PYRIDO(4,3-B)CARBAZOLE

Structure

Physicochemical Descriptors

Cross References