EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U62RHL2Y72
EPA CompTox	DTXSID90188669

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U62RHL2Y72

EPA CompTox

DTXSID90188669


InChI Key	KYGMSTKBHJVPJK-UHFFFAOYSA-N
Smiles	OC1CCN(CCc2ccccc2)CC1
InChI	InChI=1S/C13H19NO/c15-13-7-10-14(11-8-13)9-6-12-4-2-1-3-5-12/h1-5,13,15H,6-11H2

InChI Key

KYGMSTKBHJVPJK-UHFFFAOYSA-N

Smiles

OC1CCN(CCc2ccccc2)CC1

InChI

InChI=1S/C13H19NO/c15-13-7-10-14(11-8-13)9-6-12-4-2-1-3-5-12/h1-5,13,15H,6-11H2

Property Name	Value
Molecular Formula	C13H19N1O1
Molecular Weight	205.15
AlogP	1.69
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	23.47
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H19N1O1

Molecular Weight

205.15

AlogP

1.69

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

23.47

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	3518-76-1
NORMAN SUSDAT
FDA SRS	U62RHL2Y72
PubChem	77055
ChemSpider	69501.0

Resources

Reference

CAS NUMBER

3518-76-1

NORMAN SUSDAT

FDA SRS

U62RHL2Y72

PubChem

77055

ChemSpider

69501.0

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-PHENETHYLPIPERIDIN-4-OL

Structure

Physicochemical Descriptors

Cross References