EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID60975861

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID60975861


InChI Key	DFXXFIMZTUONPS-UHFFFAOYSA-N
Smiles	Cl.CN(C)CCOC(=O)C(c1ccccc1)C2(O)CCCC2
InChI	InChI=1S/C17H25NO3.ClH/c1-4-16(18(2)3)11-8-12-17(16,20)21-15(19)13-14-9-6-5-7-10-14;/h5-7,9-10,20H,4,8,11-13H2,1-3H3;1H

InChI Key

DFXXFIMZTUONPS-UHFFFAOYSA-N

Smiles

Cl.CN(C)CCOC(=O)C(c1ccccc1)C2(O)CCCC2

InChI

InChI=1S/C17H25NO3.ClH/c1-4-16(18(2)3)11-8-12-17(16,20)21-15(19)13-14-9-6-5-7-10-14;/h5-7,9-10,20H,4,8,11-13H2,1-3H3;1H

Property Name	Value
Molecular Formula	C17H26ClNO3
Molecular Weight	327.16
AlogP	2.78
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	49.77
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H26ClNO3

Molecular Weight

327.16

AlogP

2.78

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

49.77

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	60452-44-0
NORMAN SUSDAT
PubChem	6453980
ChemSpider	4956323.0

Resources

Reference

CAS NUMBER

60452-44-0

NORMAN SUSDAT

PubChem

6453980

ChemSpider

4956323.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-(DIMETHYLAMINO)-2-ETHYL-1-HYDROXYCYCLOPENTYL PHENYLACETATE--HYDROGEN CHLORIDE (1/1)

Structure

Physicochemical Descriptors

Cross References