EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B678L9IQ0Y
EPA CompTox	DTXSID80228265

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B678L9IQ0Y

EPA CompTox

DTXSID80228265


InChI Key	YXTROGRGRSPWKL-UHFFFAOYSA-N
Smiles	O=C(N1CCCCC1)c1ccccc1
InChI	InChI=1S/C12H15NO/c14-12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2

InChI Key

YXTROGRGRSPWKL-UHFFFAOYSA-N

Smiles

O=C(N1CCCCC1)c1ccccc1

InChI

InChI=1S/C12H15NO/c14-12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2

Property Name	Value
Molecular Formula	C12H15N1O1
Molecular Weight	189.12
AlogP	2.31
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.31
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H15N1O1

Molecular Weight

189.12

AlogP

2.31

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.31

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	776-75-0
NORMAN SUSDAT
FDA SRS	B678L9IQ0Y
PubChem	69892
ChemSpider	63087.0

Resources

Reference

CAS NUMBER

776-75-0

NORMAN SUSDAT

FDA SRS

B678L9IQ0Y

PubChem

69892

ChemSpider

63087.0

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

N-BENZOYLPIPERIDINE

Structure

Physicochemical Descriptors

Cross References