EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60221158

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60221158


InChI Key	DXAYHBRZHFYCBA-UHFFFAOYSA-N
Smiles	C1=CC(=C(C(=C1)Cl)CC2=NC(=NO2)N)Cl
InChI	InChI=1S/C9H7Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8-13-9(12)14-15-8/h1-3H,4H2,(H2,12,14)

InChI Key

DXAYHBRZHFYCBA-UHFFFAOYSA-N

Smiles

C1=CC(=C(C(=C1)Cl)CC2=NC(=NO2)N)Cl

InChI

InChI=1S/C9H7Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8-13-9(12)14-15-8/h1-3H,4H2,(H2,12,14)

Property Name	Value
Molecular Formula	C9H7Cl2N3O1
Molecular Weight	243.0
AlogP	2.38
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	65.67
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H7Cl2N3O1

Molecular Weight

243.0

AlogP

2.38

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

65.67

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	70925-95-0
NORMAN SUSDAT
PubChem	2743127
ChemSpider	2024651.0

Resources

Reference

CAS NUMBER

70925-95-0

NORMAN SUSDAT

PubChem

2743127

ChemSpider

2024651.0

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...

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Last update: Monday, 3 November 2025

1,2,4-OXADIAZOL-3-AMINE, 5-((2,6-DICHLOROPHENYL)METHYL)-

Structure

Physicochemical Descriptors

Cross References