EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SE8XST987K
EPA CompTox	DTXSID40978310

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SE8XST987K

EPA CompTox

DTXSID40978310


InChI Key	VWOJSRICSKDKAW-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C1=CC=C(C=C1)N2CCNCC2
InChI	InChI=1/C10H13N3O2/c14-13(15)10-3-1-9(2-4-10)12-7-5-11-6-8-12/h1-4,11H,5-8H2

InChI Key

VWOJSRICSKDKAW-UHFFFAOYSA-N

Smiles

O=[N+]([O-])C1=CC=C(C=C1)N2CCNCC2

InChI

InChI=1/C10H13N3O2/c14-13(15)10-3-1-9(2-4-10)12-7-5-11-6-8-12/h1-4,11H,5-8H2

Property Name	Value
Molecular Formula	C10H14N3O2
Molecular Weight	207.1
AlogP	1.0
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	58.41
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H14N3O2

Molecular Weight

207.1

AlogP

1.0

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

58.41

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	6269-89-2
NORMAN SUSDAT
FDA SRS	SE8XST987K
PubChem	80447

Resources

Reference

CAS NUMBER

6269-89-2

NORMAN SUSDAT

FDA SRS

SE8XST987K

PubChem

80447

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-(4-NITROPHENYL)PIPERAZINE

Structure

Physicochemical Descriptors

Cross References