EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LR6D2NEF7K
EPA CompTox	DTXSID40199164

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LR6D2NEF7K

EPA CompTox

DTXSID40199164


InChI Key	KJZBZOFESQSBCV-UHFFFAOYSA-N
Smiles	C1CNCCC1(CC2=CC=CC=C2)O
InChI	InChI=1S/C12H17NO/c14-12(6-8-13-9-7-12)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2

InChI Key

KJZBZOFESQSBCV-UHFFFAOYSA-N

Smiles

C1CNCCC1(CC2=CC=CC=C2)O

InChI

InChI=1S/C12H17NO/c14-12(6-8-13-9-7-12)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2

Property Name	Value
Molecular Formula	C12H17N1O1
Molecular Weight	191.13
AlogP	1.34
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	32.26
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H17N1O1

Molecular Weight

191.13

AlogP

1.34

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

32.26

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	51135-96-7
NORMAN SUSDAT
FDA SRS	LR6D2NEF7K
PubChem	98152
ChemSpider	88623.0

Resources

Reference

CAS NUMBER

51135-96-7

NORMAN SUSDAT

FDA SRS

LR6D2NEF7K

PubChem

98152

ChemSpider

88623.0

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, 4-BENZYL-

Structure

Physicochemical Descriptors

Cross References