EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	19AE42M6WS
EPA CompTox	DTXSID1024966

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

19AE42M6WS

EPA CompTox

DTXSID1024966


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


InChI Key	KQCMTOWTPBNWDB-UHFFFAOYSA-N
Smiles	Nc1ccc(Cl)cc1Cl
InChI	InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2

InChI Key

KQCMTOWTPBNWDB-UHFFFAOYSA-N

Smiles

Nc1ccc(Cl)cc1Cl

InChI

InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2

Property Name	Value
Molecular Formula	C6H5Cl2N1
Molecular Weight	160.98
AlogP	2.58
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	26.02
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H5Cl2N1

Molecular Weight

160.98

AlogP

2.58

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

0.0

Polar Surface Area

26.02

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	554-00-7
NORMAN SUSDAT
FDA SRS	19AE42M6WS
PubChem	11123
ChemSpider	13860817.0

Resources

Reference

CAS NUMBER

554-00-7

NORMAN SUSDAT

FDA SRS

19AE42M6WS

PubChem

11123

ChemSpider

13860817.0


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-DICHLOROANILINE

Structure

Physicochemical Descriptors

Cross References