EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M4SN5SX6NS
EPA CompTox	DTXSID70204417

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M4SN5SX6NS

EPA CompTox

DTXSID70204417


InChI Key	QNCWKECHSBDMPF-UHFFFAOYSA-N
Smiles	C1Oc2c(O1)cc(cc2)N1CCNCC1
InChI	InChI=1S/C11H14N2O2/c1-2-10-11(15-8-14-10)7-9(1)13-5-3-12-4-6-13/h1-2,7,12H,3-6,8H2

InChI Key

QNCWKECHSBDMPF-UHFFFAOYSA-N

Smiles

C1Oc2c(O1)cc(cc2)N1CCNCC1

InChI

InChI=1S/C11H14N2O2/c1-2-10-11(15-8-14-10)7-9(1)13-5-3-12-4-6-13/h1-2,7,12H,3-6,8H2

Property Name	Value
Molecular Formula	C11H14N2O2
Molecular Weight	206.11
AlogP	0.82
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	33.73
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H14N2O2

Molecular Weight

206.11

AlogP

0.82

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

33.73

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	55827-51-5
NORMAN SUSDAT
FDA SRS	M4SN5SX6NS
PubChem	4742003
ChemSpider	3929203.0

Resources

Reference

CAS NUMBER

55827-51-5

NORMAN SUSDAT

FDA SRS

M4SN5SX6NS

PubChem

4742003

ChemSpider

3929203.0

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-(1,3-BENZODIOXOL-5-YL)PIPERAZINE

Structure

Physicochemical Descriptors

Cross References