EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2068713

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2068713


InChI Key	VLTHAKKFNPUWSB-UHFFFAOYSA-N
Smiles	CC1(C)CC(O)CC(C)(C)N1Cc1ccccc1
InChI	InChI=1S/C16H25NO/c1-15(2)10-14(18)11-16(3,4)17(15)12-13-8-6-5-7-9-13/h5-9,14,18H,10-12H2,1-4H3

InChI Key

VLTHAKKFNPUWSB-UHFFFAOYSA-N

Smiles

CC1(C)CC(O)CC(C)(C)N1Cc1ccccc1

InChI

InChI=1S/C16H25NO/c1-15(2)10-14(18)11-16(3,4)17(15)12-13-8-6-5-7-9-13/h5-9,14,18H,10-12H2,1-4H3

Property Name	Value
Molecular Formula	C16H25N1O1
Molecular Weight	247.19
AlogP	3.2
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	23.47
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H25N1O1

Molecular Weight

247.19

AlogP

3.2

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

23.47

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	52185-71-4
NORMAN SUSDAT
PubChem	103602
ChemSpider	93538.0

Resources

Reference

CAS NUMBER

52185-71-4

NORMAN SUSDAT

PubChem

103602

ChemSpider

93538.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-PIPERIDINOL, 2,2,6,6-TETRAMETHYL-1-(PHENYLMETHYL)-

Structure

Physicochemical Descriptors

Cross References