EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JDF1T4667S
EPA CompTox	DTXSID3067603

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JDF1T4667S

EPA CompTox

DTXSID3067603


InChI Key	ABGXADJDTPFFSZ-UHFFFAOYSA-N
Smiles	C(C1CCNCC1)c1ccccc1
InChI	InChI=1S/C12H17N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-5,12-13H,6-10H2

InChI Key

ABGXADJDTPFFSZ-UHFFFAOYSA-N

Smiles

C(C1CCNCC1)c1ccccc1

InChI

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

Property Name	Value
Molecular Formula	C12H17N1
Molecular Weight	175.14
AlogP	2.23
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

C12H17N1

Molecular Weight

175.14

AlogP

2.23

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	31252-42-3
NORMAN SUSDAT
FDA SRS	JDF1T4667S
PubChem	31738
ChemSpider	29431.0

Resources

Reference

CAS NUMBER

31252-42-3

NORMAN SUSDAT

FDA SRS

JDF1T4667S

PubChem

31738

ChemSpider

29431.0

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...

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Last update: Monday, 3 November 2025

PIPERIDINE, 4-(PHENYLMETHYL)-

Structure

Physicochemical Descriptors

Cross References