EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K3VEQ8BX57
EPA CompTox	DTXSID50143830

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K3VEQ8BX57

EPA CompTox

DTXSID50143830


InChI Key	RUIMBVCRNZHCRQ-UHFFFAOYSA-N
Smiles	Cc1cc(C)c(cc1)N1CC[NH2+]CC1
InChI	InChI=1S/C12H18N2/c1-10-3-4-12(11(2)9-10)14-7-5-13-6-8-14/h3-4,9,13H,5-8H2,1-2H3

InChI Key

RUIMBVCRNZHCRQ-UHFFFAOYSA-N

Smiles

Cc1cc(C)c(cc1)N1CC[NH2+]CC1

InChI

InChI=1S/C12H18N2/c1-10-3-4-12(11(2)9-10)14-7-5-13-6-8-14/h3-4,9,13H,5-8H2,1-2H3

Property Name	Value
Molecular Formula	C12H18N2
Molecular Weight	190.15
AlogP	1.71
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	15.27
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H18N2

Molecular Weight

190.15

AlogP

1.71

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

15.27

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1013-76-9
NORMAN SUSDAT
FDA SRS	K3VEQ8BX57
PubChem	70544
ChemSpider	63714.0

Resources

Reference

CAS NUMBER

1013-76-9

NORMAN SUSDAT

FDA SRS

K3VEQ8BX57

PubChem

70544

ChemSpider

63714.0

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-(2,4-XYLYL)PIPERAZINE

Structure

Physicochemical Descriptors

Cross References