EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B6720H065I
EPA CompTox	DTXSID00182012

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B6720H065I

EPA CompTox

DTXSID00182012


InChI Key	DGHKCBSVAZXEPP-UHFFFAOYSA-N
Smiles	COc1c(OC)cc2c(Cl)nc(Cl)nc2c1
InChI	InChI=1S/C10H8Cl2N2O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(12)14-9(5)11/h3-4H,1-2H3

InChI Key

DGHKCBSVAZXEPP-UHFFFAOYSA-N

Smiles

COc1c(OC)cc2c(Cl)nc(Cl)nc2c1

InChI

InChI=1S/C10H8Cl2N2O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(12)14-9(5)11/h3-4H,1-2H3

Property Name	Value
Molecular Formula	C10H8Cl2N2O2
Molecular Weight	258.0
AlogP	2.95
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	44.24
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H8Cl2N2O2

Molecular Weight

258.0

AlogP

2.95

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

44.24

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	27631-29-4
NORMAN SUSDAT
FDA SRS	B6720H065I
PubChem	520327
ChemSpider	453869.0

Resources

Reference

CAS NUMBER

27631-29-4

NORMAN SUSDAT

FDA SRS

B6720H065I

PubChem

520327

ChemSpider

453869.0

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

2,4-DICHLORO-6,7-DIMETHOXYQUINAZOLINE

Structure

Physicochemical Descriptors

Cross References