EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID90947899

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID90947899


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


InChI Key	UQDDVIGJWPTDNJ-UHFFFAOYSA-N
Smiles	ClCC1CO1.OCC(O)CO
InChI	InChI=1S/C3H5ClO.C3H8O3/c4-1-3-2-5-3;4-1-3(6)2-5/h3H,1-2H2;3-6H,1-2H2

InChI Key

UQDDVIGJWPTDNJ-UHFFFAOYSA-N

Smiles

ClCC1CO1.OCC(O)CO

InChI

InChI=1S/C3H5ClO.C3H8O3/c4-1-3-2-5-3;4-1-3(6)2-5/h3H,1-2H2;3-6H,1-2H2

Property Name	Value
Molecular Formula	C6H13ClO4
Molecular Weight	184.05
AlogP	-1.04
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	73.22
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H13ClO4

Molecular Weight

184.05

AlogP

-1.04

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

73.22

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	25038-04-4
NORMAN SUSDAT
PubChem	104990

Resources

Reference

CAS NUMBER

25038-04-4

NORMAN SUSDAT

PubChem

104990


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-PROPANETRIOL, POLYMER WITH (CHLOROMETHYL)OXIRANE

Structure

Physicochemical Descriptors

Cross References