EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID40232641

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID40232641


InChI Key	TXTNFLDANUDPRK-UHFFFAOYSA-N
Smiles	[Cl-].CCCOC(=O)C1(CCNCC1)c1ccccc1.[H+]
InChI	InChI=1S/C15H21NO2/c1-2-12-18-14(17)15(8-10-16-11-9-15)13-6-4-3-5-7-13/h3-7,16H,2,8-12H2,1H3

InChI Key

TXTNFLDANUDPRK-UHFFFAOYSA-N

Smiles

[Cl-].CCCOC(=O)C1(CCNCC1)c1ccccc1.[H+]

InChI

InChI=1S/C15H21NO2/c1-2-12-18-14(17)15(8-10-16-11-9-15)13-6-4-3-5-7-13/h3-7,16H,2,8-12H2,1H3

Property Name	Value
Molecular Formula	C15H21N1O2
Molecular Weight	247.16
AlogP	2.26
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	38.33
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H21N1O2

Molecular Weight

247.16

AlogP

2.26

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

38.33

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	83783-70-4
NORMAN SUSDAT
PubChem	91995171
ChemSpider	2286570.0

Resources

Reference

CAS NUMBER

83783-70-4

NORMAN SUSDAT

PubChem

91995171

ChemSpider

2286570.0

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

PROPYL 4-PHENYLPIPERIDINE-4-CARBOXYLATE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References