EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID201004900

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID201004900


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


InChI Key	OQHOMAPBCAZVBZ-UHFFFAOYSA-N
Smiles	Cl.O=C(C1=CC=C(C=C1)C)C2=CC=C(OCCN(CC)CC)C=C2O
InChI	InChI=1/C20H25NO3.ClH/c1-4-21(5-2)12-13-24-17-10-11-18(19(22)14-17)20(23)16-8-6-15(3)7-9-16;/h6-11,14,22H,4-5,12-13H2,1-3H3;1H

InChI Key

OQHOMAPBCAZVBZ-UHFFFAOYSA-N

Smiles

Cl.O=C(C1=CC=C(C=C1)C)C2=CC=C(OCCN(CC)CC)C=C2O

InChI

InChI=1/C20H25NO3.ClH/c1-4-21(5-2)12-13-24-17-10-11-18(19(22)14-17)20(23)16-8-6-15(3)7-9-16;/h6-11,14,22H,4-5,12-13H2,1-3H3;1H

Property Name	Value
Molecular Formula	C20H25NO3
Molecular Weight	363.16
AlogP	4.07
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	49.77
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H25NO3

Molecular Weight

363.16

AlogP

4.07

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

49.77

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	84604-83-1
NORMAN SUSDAT
PubChem	3020002

Resources

Reference

CAS NUMBER

84604-83-1

NORMAN SUSDAT

PubChem

3020002


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).

[4-[2-(DIETHYLAMINO)ETHOXY]-2-HYDROXYPHENYL] (4-METHYLPHENYL) KETONE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References