EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8047260

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8047260


InChI Key	WTPSHLVHJOJDIF-UHFFFAOYSA-N
Smiles	C1CCC2=NC3=CC(=CC(=C3CN2CC1)Cl)Cl
InChI	InChI=1S/C13H14Cl2N2/c14-9-6-11(15)10-8-17-5-3-1-2-4-13(17)16-12(10)7-9/h6-7H,1-5,8H2

InChI Key

WTPSHLVHJOJDIF-UHFFFAOYSA-N

Smiles

C1CCC2=NC3=CC(=CC(=C3CN2CC1)Cl)Cl

InChI

InChI=1S/C13H14Cl2N2/c14-9-6-11(15)10-8-17-5-3-1-2-4-13(17)16-12(10)7-9/h6-7H,1-5,8H2

Property Name	Value
Molecular Formula	C13H14Cl2N2
Molecular Weight	268.05
AlogP	4.41
Hydrogen Bond Acceptor	2.0
Polar Surface Area	15.6
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H14Cl2N2

Molecular Weight

268.05

AlogP

4.41

Hydrogen Bond Acceptor

2.0

Polar Surface Area

15.6

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	149028-28-4
NORMAN SUSDAT
PubChem	9838284
ChemSpider	8014004.0

Resources

Reference

CAS NUMBER

149028-28-4

NORMAN SUSDAT

PubChem

9838284

ChemSpider

8014004.0

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

1,3-DICHLORO-6,7,8,9,10,12-HEXAHYDROAZEPINO[2,1-B]QUINAZOLINE

Structure

Physicochemical Descriptors

Cross References