EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XL5J5T5R44
EPA CompTox	DTXSID70237902

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XL5J5T5R44

EPA CompTox

DTXSID70237902


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	RSXGDQAKGGEHBX-UHFFFAOYSA-N
Smiles	COc1cc(Cl)cc(Cl)c1NN
InChI	InChI=1S/C7H8Cl2N2O/c1-12-6-3-4(8)2-5(9)7(6)11-10/h2-3,11H,10H2,1H3

InChI Key

RSXGDQAKGGEHBX-UHFFFAOYSA-N

Smiles

COc1cc(Cl)cc(Cl)c1NN

InChI

InChI=1S/C7H8Cl2N2O/c1-12-6-3-4(8)2-5(9)7(6)11-10/h2-3,11H,10H2,1H3

Property Name	Value
Molecular Formula	C7H8Cl2N2O1
Molecular Weight	206.0
AlogP	2.29
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	47.28
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H8Cl2N2O1

Molecular Weight

206.0

AlogP

2.29

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

47.28

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	89792-76-7
NORMAN SUSDAT
FDA SRS	XL5J5T5R44
PubChem	3021571
ChemSpider	2288202.0

Resources

Reference

CAS NUMBER

89792-76-7

NORMAN SUSDAT

FDA SRS

XL5J5T5R44

PubChem

3021571

ChemSpider

2288202.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(2,4-DICHLORO-6-METHOXYPHENYL)HYDRAZINE

Structure

Physicochemical Descriptors

Cross References