EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40950515

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40950515


InChI Key	BQUQUASUHNZZLS-UHFFFAOYSA-N
Smiles	NCCCN(CCCN)C1CCCCC1
InChI	InChI=1/C12H27N3/c13-8-4-10-15(11-5-9-14)12-6-2-1-3-7-12/h12H,1-11,13-14H2

InChI Key

BQUQUASUHNZZLS-UHFFFAOYSA-N

Smiles

NCCCN(CCCN)C1CCCCC1

InChI

InChI=1/C12H27N3/c13-8-4-10-15(11-5-9-14)12-6-2-1-3-7-12/h12H,1-11,13-14H2

Property Name	Value
Molecular Formula	C12H27N3
Molecular Weight	213.22
AlogP	1.32
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	55.28
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H27N3

Molecular Weight

213.22

AlogP

1.32

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

55.28

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	27843-15-8
NORMAN SUSDAT
PubChem	119730

Resources

Reference

CAS NUMBER

27843-15-8

NORMAN SUSDAT

PubChem

119730

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BIS(3-AMINOPROPYL)CYCLOHEXYLAMINE

Structure

Physicochemical Descriptors

Cross References