EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	0F4P2VQC07
EPA CompTox	DTXSID6025010

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

0F4P2VQC07

EPA CompTox

DTXSID6025010


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


InChI Key	DEWLEGDTCGBNGU-UHFFFAOYSA-N
Smiles	OC(CCl)CCl
InChI	InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2

InChI Key

DEWLEGDTCGBNGU-UHFFFAOYSA-N

Smiles

OC(CCl)CCl

InChI

InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2

Property Name	Value
Molecular Formula	C3H6Cl2O1
Molecular Weight	127.98
AlogP	0.82
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	6.0

Property Name

Value

Molecular Formula

C3H6Cl2O1

Molecular Weight

127.98

AlogP

0.82

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

6.0

Resources	Reference
CAS NUMBER	96-23-1
NORMAN SUSDAT
FDA SRS	0F4P2VQC07
PubChem	7289
ChemSpider	21106535.0

Resources

Reference

CAS NUMBER

96-23-1

NORMAN SUSDAT

FDA SRS

0F4P2VQC07

PubChem

7289

ChemSpider

21106535.0


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).

1,3-DICHLORO-2-PROPANOL

Structure

Physicochemical Descriptors

Cross References