EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DB9LV2UXW2
EPA CompTox	DTXSID90197993

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DB9LV2UXW2

EPA CompTox

DTXSID90197993


InChI Key	JVMCZMQYJIRKRV-UHFFFAOYSA-N
Smiles	CN1CCC(O)(CC1)c1ccccc1
InChI	InChI=1S/C12H17NO/c1-13-9-7-12(14,8-10-13)11-5-3-2-4-6-11/h2-6,14H,7-10H2,1H3

InChI Key

JVMCZMQYJIRKRV-UHFFFAOYSA-N

Smiles

CN1CCC(O)(CC1)c1ccccc1

InChI

InChI=1S/C12H17NO/c1-13-9-7-12(14,8-10-13)11-5-3-2-4-6-11/h2-6,14H,7-10H2,1H3

Property Name	Value
Molecular Formula	C12H17N1O1
Molecular Weight	191.13
AlogP	1.6
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	23.47
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H17N1O1

Molecular Weight

191.13

AlogP

1.6

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

23.47

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	4972-68-3
NORMAN SUSDAT
FDA SRS	DB9LV2UXW2
PubChem	78670
ChemSpider	71021.0

Resources

Reference

CAS NUMBER

4972-68-3

NORMAN SUSDAT

FDA SRS

DB9LV2UXW2

PubChem

78670

ChemSpider

71021.0

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...

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

Last update: Monday, 3 November 2025

1-METHYL-4-PHENYLPIPERIDIN-4-OL

Structure

Physicochemical Descriptors

Cross References