EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2ZO535841F
EPA CompTox	DTXSID30967157

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2ZO535841F

EPA CompTox

DTXSID30967157


InChI Key	IRMBVBDXXYXPEW-UHFFFAOYSA-N
Smiles	CN1CCNC(C1)C2=CC=CC=C2
InChI	InChI=1S/C11H16N2/c1-13-8-7-12-11(9-13)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3

InChI Key

IRMBVBDXXYXPEW-UHFFFAOYSA-N

Smiles

CN1CCNC(C1)C2=CC=CC=C2

InChI

InChI=1S/C11H16N2/c1-13-8-7-12-11(9-13)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3

Property Name	Value
Molecular Formula	C11H16N2
Molecular Weight	176.13
AlogP	1.26
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	15.27
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H16N2

Molecular Weight

176.13

AlogP

1.26

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

15.27

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	5271-27-2
NORMAN SUSDAT
FDA SRS	2ZO535841F
PubChem	2760009
ChemSpider	2040757.0

Resources

Reference

CAS NUMBER

5271-27-2

NORMAN SUSDAT

FDA SRS

2ZO535841F

PubChem

2760009

ChemSpider

2040757.0

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-METHYL-3-PHENYLPIPERAZINE

Structure

Physicochemical Descriptors

Cross References