EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Persistent mobile and Toxic Substances ; Drinking Water Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	3MJ7QCK0Z0
EPA CompTox	DTXSID9021390

Keyword(s):

Food Contact Chemicals ; Persistent mobile and Toxic Substances ; Drinking Water Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

3MJ7QCK0Z0

EPA CompTox

DTXSID9021390


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


InChI Key	CFXQEHVMCRXUSD-UHFFFAOYSA-N
Smiles	ClCC(Cl)CCl
InChI	InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2

InChI Key

CFXQEHVMCRXUSD-UHFFFAOYSA-N

Smiles

ClCC(Cl)CCl

InChI

InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2

Property Name	Value
Molecular Formula	C3H5Cl3
Molecular Weight	145.95
AlogP	2.07
Hydrogen Bond Acceptor	0.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	0.0
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	6.0

Property Name

Value

Molecular Formula

C3H5Cl3

Molecular Weight

145.95

AlogP

2.07

Hydrogen Bond Acceptor

0.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

0.0

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

6.0

Resources	Reference
CAS NUMBER	96-18-4
NORMAN SUSDAT
FDA SRS	3MJ7QCK0Z0
PubChem	7285
ChemSpider	7013.0

Resources

Reference

CAS NUMBER

96-18-4

NORMAN SUSDAT

FDA SRS

3MJ7QCK0Z0

PubChem

7285

ChemSpider

7013.0


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-TRICHLOROPROPANE

Structure

Physicochemical Descriptors

Cross References