EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60233933

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60233933


InChI Key	ULEQTYYXSZMTLV-UHFFFAOYSA-N
Smiles	Cc1c(O)ccc(CNCCNCCNCCNCCN)c1C
InChI	InChI=1S/C17H33N5O/c1-14-15(2)17(23)4-3-16(14)13-22-12-11-21-10-9-20-8-7-19-6-5-18/h3-4,19-23H,5-13,18H2,1-2H3

InChI Key

ULEQTYYXSZMTLV-UHFFFAOYSA-N

Smiles

Cc1c(O)ccc(CNCCNCCNCCNCCN)c1C

InChI

InChI=1S/C17H33N5O/c1-14-15(2)17(23)4-3-16(14)13-22-12-11-21-10-9-20-8-7-19-6-5-18/h3-4,19-23H,5-13,18H2,1-2H3

Property Name	Value
Molecular Formula	C17H33N5O1
Molecular Weight	323.27
AlogP	-0.17
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	13.0
Polar Surface Area	94.37
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H33N5O1

Molecular Weight

323.27

AlogP

-0.17

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

13.0

Polar Surface Area

94.37

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	84878-45-5
NORMAN SUSDAT
PubChem	44149355
ChemSpider	21164416.0

Resources

Reference

CAS NUMBER

84878-45-5

NORMAN SUSDAT

PubChem

44149355

ChemSpider

21164416.0

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

(13-AMINO-2,5,8,11-TETRAAZATRIDEC-1-YL)DIMETHYLPHENOL

Structure

Physicochemical Descriptors

Cross References