EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7GDN12Q42M
EPA CompTox	DTXSID50868617

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7GDN12Q42M

EPA CompTox

DTXSID50868617


InChI Key	CRKZWPJRHFAGCJ-UHFFFAOYSA-N
Smiles	Cn1nc(C)c(NCCNCC(O)COc2ccccc2)c1C
InChI	InChI=1S/C17H26N4O2/c1-13-17(14(2)21(3)20-13)19-10-9-18-11-15(22)12-23-16-7-5-4-6-8-16/h4-8,15,18-19,22H,9-12H2,1-3H3

InChI Key

CRKZWPJRHFAGCJ-UHFFFAOYSA-N

Smiles

Cn1nc(C)c(NCCNCC(O)COc2ccccc2)c1C

InChI

InChI=1S/C17H26N4O2/c1-13-17(14(2)21(3)20-13)19-10-9-18-11-15(22)12-23-16-7-5-4-6-8-16/h4-8,15,18-19,22H,9-12H2,1-3H3

Property Name	Value
Molecular Formula	C17H26N4O2
Molecular Weight	318.21
AlogP	1.48
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	71.34
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H26N4O2

Molecular Weight

318.21

AlogP

1.48

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

71.34

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	81528-80-5
NORMAN SUSDAT
FDA SRS	7GDN12Q42M

Resources

Reference

CAS NUMBER

81528-80-5

NORMAN SUSDAT

FDA SRS

7GDN12Q42M

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

DALBRAMINOL

Structure

Physicochemical Descriptors

Cross References