EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	J7IC72N9B0
EPA CompTox	DTXSID6021379

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

J7IC72N9B0

EPA CompTox

DTXSID6021379


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


InChI Key	NATVSFWWYVJTAZ-UHFFFAOYSA-N
Smiles	Nc1c(Cl)cc(Cl)cc1Cl
InChI	InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2

InChI Key

NATVSFWWYVJTAZ-UHFFFAOYSA-N

Smiles

Nc1c(Cl)cc(Cl)cc1Cl

InChI

InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2

Property Name	Value
Molecular Formula	C6H4Cl3N1
Molecular Weight	194.94
AlogP	3.23
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	10.0

Property Name

Value

Molecular Formula

C6H4Cl3N1

Molecular Weight

194.94

AlogP

3.23

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

10.0

Resources	Reference
CAS NUMBER	634-93-5
NORMAN SUSDAT
FDA SRS	J7IC72N9B0
PubChem	12471
ChemSpider	11961.0

Resources

Reference

CAS NUMBER

634-93-5

NORMAN SUSDAT

FDA SRS

J7IC72N9B0

PubChem

12471

ChemSpider

11961.0


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).

2,4,6-TRICHLOROANILINE

Structure

Physicochemical Descriptors

Cross References