EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KFW5PXM6BP
EPA CompTox	DTXSID60143902

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KFW5PXM6BP

EPA CompTox

DTXSID60143902


InChI Key	SFLNVAVCCYTHCQ-UHFFFAOYSA-N
Smiles	Cc1c(C)cc(cc1)N1CC[NH2+]CC1
InChI	InChI=1S/C12H18N2/c1-10-3-4-12(9-11(10)2)14-7-5-13-6-8-14/h3-4,9,13H,5-8H2,1-2H3

InChI Key

SFLNVAVCCYTHCQ-UHFFFAOYSA-N

Smiles

Cc1c(C)cc(cc1)N1CC[NH2+]CC1

InChI

InChI=1S/C12H18N2/c1-10-3-4-12(9-11(10)2)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	1014-05-7
NORMAN SUSDAT
FDA SRS	KFW5PXM6BP
PubChem	2723782
ChemSpider	3902540.0

Resources

Reference

CAS NUMBER

1014-05-7

NORMAN SUSDAT

FDA SRS

KFW5PXM6BP

PubChem

2723782

ChemSpider

3902540.0

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-(3,4-XYLYL)PIPERAZINE

Structure

Physicochemical Descriptors

Cross References