EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	512G6R381X
EPA CompTox	DTXSID70185994

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

512G6R381X

EPA CompTox

DTXSID70185994


InChI Key	NBOOZXVYXHATOW-UHFFFAOYSA-N
Smiles	c1cc2c(cc1CN3CCNCC3)OCO2
InChI	InChI=1S/C12H16N2O2/c1-2-11-12(16-9-15-11)7-10(1)8-14-5-3-13-4-6-14/h1-2,7,13H,3-6,8-9H2

InChI Key

NBOOZXVYXHATOW-UHFFFAOYSA-N

Smiles

c1cc2c(cc1CN3CCNCC3)OCO2

InChI

InChI=1S/C12H16N2O2/c1-2-11-12(16-9-15-11)7-10(1)8-14-5-3-13-4-6-14/h1-2,7,13H,3-6,8-9H2

Property Name	Value
Molecular Formula	C12H16N2O2
Molecular Weight	220.12
AlogP	0.82
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	33.73
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H16N2O2

Molecular Weight

220.12

AlogP

0.82

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

33.73

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	32231-06-4
NORMAN SUSDAT
FDA SRS	512G6R381X
PubChem	94426
ChemSpider	85214.0

Resources

Reference

CAS NUMBER

32231-06-4

NORMAN SUSDAT

FDA SRS

512G6R381X

PubChem

94426

ChemSpider

85214.0

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-PIPERONYLPIPERAZINE

Structure

Physicochemical Descriptors

Cross References