EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8M5DNQ89DJ
EPA CompTox	DTXSID40871372

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8M5DNQ89DJ

EPA CompTox

DTXSID40871372


InChI Key	ITXCORRITGNIHP-UHFFFAOYSA-N
Smiles	C=1C=CC(=CC1)CC2NCCCC2
InChI	InChI=1/C12H17N/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12/h1-3,6-7,12-13H,4-5,8-10H2

InChI Key

ITXCORRITGNIHP-UHFFFAOYSA-N

Smiles

C=1C=CC(=CC1)CC2NCCCC2

InChI

InChI=1/C12H17N/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12/h1-3,6-7,12-13H,4-5,8-10H2

Property Name	Value
Molecular Formula	C12H17N
Molecular Weight	175.14
AlogP	2.37
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	12.03
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H17N

Molecular Weight

175.14

AlogP

2.37

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

12.03

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	32838-55-4
NORMAN SUSDAT
FDA SRS	8M5DNQ89DJ
PubChem	118004

Resources

Reference

CAS NUMBER

32838-55-4

NORMAN SUSDAT

FDA SRS

8M5DNQ89DJ

PubChem

118004

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

2-BENZYLPIPERIDINE

Structure

Physicochemical Descriptors

Cross References