EcoDrugPlus


Keyword(s):	Persistent mobile and Toxic Substances ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	NUR9777IK4
EPA CompTox	DTXSID8026193

Keyword(s):

Persistent mobile and Toxic Substances ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

NUR9777IK4

EPA CompTox

DTXSID8026193


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


InChI Key	RELMFMZEBKVZJC-UHFFFAOYSA-N
Smiles	Clc1cccc(Cl)c1Cl
InChI	InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H

InChI Key

RELMFMZEBKVZJC-UHFFFAOYSA-N

Smiles

Clc1cccc(Cl)c1Cl

InChI

InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H

Property Name	Value
Molecular Formula	C6H3Cl3
Molecular Weight	179.93
AlogP	3.65
Hydrogen Bond Acceptor	0.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	0.0
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H3Cl3

Molecular Weight

179.93

AlogP

3.65

Hydrogen Bond Acceptor

0.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

0.0

Polar Surface Area

0.0

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	87-61-6
NORMAN SUSDAT
FDA SRS	NUR9777IK4
PubChem	6895
ChemSpider	13864445.0

Resources

Reference

CAS NUMBER

87-61-6

NORMAN SUSDAT

FDA SRS

NUR9777IK4

PubChem

6895

ChemSpider

13864445.0


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).

1,2,3-TRICHLOROBENZENE

Structure

Physicochemical Descriptors

Cross References