EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J55B26KO0K
EPA CompTox	DTXSID00239914

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J55B26KO0K

EPA CompTox

DTXSID00239914


InChI Key	XYCHOUSTRNPKQN-UHFFFAOYSA-N
Smiles	NCCNCCNCc1cccc(O)c1CNCCNCCN
InChI	InChI=1S/C16H32N6O/c17-4-6-19-8-10-21-12-14-2-1-3-16(23)15(14)13-22-11-9-20-7-5-18/h1-3,19-23H,4-13,17-18H2

InChI Key

XYCHOUSTRNPKQN-UHFFFAOYSA-N

Smiles

NCCNCCNCc1cccc(O)c1CNCCNCCN

InChI

InChI=1S/C16H32N6O/c17-4-6-19-8-10-21-12-14-2-1-3-16(23)15(14)13-22-11-9-20-7-5-18/h1-3,19-23H,4-13,17-18H2

Property Name	Value
Molecular Formula	C16H32N6O1
Molecular Weight	324.26
AlogP	-1.33
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	14.0
Polar Surface Area	120.39
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H32N6O1

Molecular Weight

324.26

AlogP

-1.33

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

14.0

Polar Surface Area

120.39

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	93940-98-8
NORMAN SUSDAT
FDA SRS	J55B26KO0K
PubChem	3022993
ChemSpider	2289327.0

Resources

Reference

CAS NUMBER

93940-98-8

NORMAN SUSDAT

FDA SRS

J55B26KO0K

PubChem

3022993

ChemSpider

2289327.0

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

2,3-BIS(((2-((2-AMINOETHYL)AMINO)ETHYL)AMINO)METHYL)PHENOL

Structure

Physicochemical Descriptors

Cross References