EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60239915

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60239915


InChI Key	UFHKHWHPROUYJH-UHFFFAOYSA-N
Smiles	NCCNCCNCc1cc(CNCCNCCN)c(O)c(CNCCNCCN)c1
InChI	InChI=1S/C21H45N9O/c22-1-4-25-7-10-28-15-18-13-19(16-29-11-8-26-5-2-23)21(31)20(14-18)17-30-12-9-27-6-3-24/h13-14,25-31H,1-12,15-17,22-24H2

InChI Key

UFHKHWHPROUYJH-UHFFFAOYSA-N

Smiles

NCCNCCNCc1cc(CNCCNCCN)c(O)c(CNCCNCCN)c1

InChI

InChI=1S/C21H45N9O/c22-1-4-25-7-10-28-15-18-13-19(16-29-11-8-26-5-2-23)21(31)20(14-18)17-30-12-9-27-6-3-24/h13-14,25-31H,1-12,15-17,22-24H2

Property Name	Value
Molecular Formula	C21H45N9O1
Molecular Weight	439.37
AlogP	-2.69
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	21.0
Polar Surface Area	170.47
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C21H45N9O1

Molecular Weight

439.37

AlogP

-2.69

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

21.0

Polar Surface Area

170.47

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	93940-99-9
NORMAN SUSDAT
PubChem	3022994
ChemSpider	2289328.0

Resources

Reference

CAS NUMBER

93940-99-9

NORMAN SUSDAT

PubChem

3022994

ChemSpider

2289328.0

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

2,4,6-TRIS(((2-((2-AMINOETHYL)AMINO)ETHYL)AMINO)METHYL)PHENOL

Structure

Physicochemical Descriptors

Cross References