EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T6LN72I828
EPA CompTox	DTXSID5048922

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T6LN72I828

EPA CompTox

DTXSID5048922


InChI Key	BVURVTVDNWSNFN-UHFFFAOYSA-N
Smiles	CC(=O)OC1(c2ccccc2)CCN(CCc2ccccc2)CC1
InChI	InChI=1S/C21H25NO2/c1-18(23)24-21(20-10-6-3-7-11-20)13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3

InChI Key

BVURVTVDNWSNFN-UHFFFAOYSA-N

Smiles

CC(=O)OC1(c2ccccc2)CCN(CCc2ccccc2)CC1

InChI

InChI=1S/C21H25NO2/c1-18(23)24-21(20-10-6-3-7-11-20)13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3

Property Name	Value
Molecular Formula	C21H25NO2
Molecular Weight	323.19
AlogP	3.78
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	29.54
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H25NO2

Molecular Weight

323.19

AlogP

3.78

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

29.54

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	64-52-8
NORMAN SUSDAT
FDA SRS	T6LN72I828
PubChem	60977

Resources

Reference

CAS NUMBER

64-52-8

NORMAN SUSDAT

FDA SRS

T6LN72I828

PubChem

60977

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

1-(2-PHENYLETHYL)-4-PHENYL-4-ACETOXYPIPERIDINE

Structure

Physicochemical Descriptors

Cross References