EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YB4A9T9K7P
EPA CompTox	DTXSID7059149

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YB4A9T9K7P

EPA CompTox

DTXSID7059149


InChI Key	NBRDOTCCPKGGCZ-UHFFFAOYSA-N
Smiles	CC(C)NCCN(C(C)C)C(C)C
InChI	InChI=1S/C11H26N2/c1-9(2)12-7-8-13(10(3)4)11(5)6/h9-12H,7-8H2,1-6H3

InChI Key

NBRDOTCCPKGGCZ-UHFFFAOYSA-N

Smiles

CC(C)NCCN(C(C)C)C(C)C

InChI

InChI=1S/C11H26N2/c1-9(2)12-7-8-13(10(3)4)11(5)6/h9-12H,7-8H2,1-6H3

Property Name	Value
Molecular Formula	C11H26N2
Molecular Weight	186.21
AlogP	2.1
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	15.27
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H26N2

Molecular Weight

186.21

AlogP

2.1

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

15.27

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	97-13-2
NORMAN SUSDAT
FDA SRS	YB4A9T9K7P
PubChem	66797
ChemSpider	60162.0

Resources

Reference

CAS NUMBER

97-13-2

NORMAN SUSDAT

FDA SRS

YB4A9T9K7P

PubChem

66797

ChemSpider

60162.0

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...

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Last update: Monday, 3 November 2025

1,2-ETHANEDIAMINE, N,N,N'-TRIS(1-METHYLETHYL)-

Structure

Physicochemical Descriptors

Cross References