EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID201000827

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID201000827


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


InChI Key	DBARMDUSHJFUOJ-UHFFFAOYSA-N
Smiles	ClC=1C=C(Cl)C(OC)=C(OCCC2N(CC)CCC2)C1
InChI	InChI=1/C15H21Cl2NO2/c1-3-18-7-4-5-12(18)6-8-20-14-10-11(16)9-13(17)15(14)19-2/h9-10,12H,3-8H2,1-2H3

InChI Key

DBARMDUSHJFUOJ-UHFFFAOYSA-N

Smiles

ClC=1C=C(Cl)C(OC)=C(OCCC2N(CC)CCC2)C1

InChI

InChI=1/C15H21Cl2NO2/c1-3-18-7-4-5-12(18)6-8-20-14-10-11(16)9-13(17)15(14)19-2/h9-10,12H,3-8H2,1-2H3

Property Name	Value
Molecular Formula	C15H21Cl2NO2
Molecular Weight	317.09
AlogP	4.26
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	21.7
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H21Cl2NO2

Molecular Weight

317.09

AlogP

4.26

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

6.0

Polar Surface Area

21.7

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	79893-46-2
NORMAN SUSDAT
PubChem	13647237

Resources

Reference

CAS NUMBER

79893-46-2

NORMAN SUSDAT

PubChem

13647237


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-[2-(3,5-DICHLORO-2-METHOXYPHENOXY)ETHYL]-1-ETHYLPYRROLIDINE

Structure

Physicochemical Descriptors

Cross References