EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	45ZFO9E525
EPA CompTox	DTXSID2022915

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

45ZFO9E525

EPA CompTox

DTXSID2022915


InChI Key	JJCQSGDBDPYCEO-XVZSLQNASA-N
Smiles	C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N)N)N
InChI	InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1

InChI Key

JJCQSGDBDPYCEO-XVZSLQNASA-N

Smiles

C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N)N)N

InChI

InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1

Property Name	Value
Molecular Formula	C18H37N5O8
Molecular Weight	451.26
AlogP	-5.27
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	6.0
Polar Surface Area	247.94
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C18H37N5O8

Molecular Weight

451.26

AlogP

-5.27

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

6.0

Polar Surface Area

247.94

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	34493-98-6
NORMAN SUSDAT
FDA SRS	45ZFO9E525
PubChem	470999
ChemSpider	413666.0

Resources

Reference

CAS NUMBER

34493-98-6

NORMAN SUSDAT

FDA SRS

45ZFO9E525

PubChem

470999

ChemSpider

413666.0

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, 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

DIBEKACIN

Structure

Physicochemical Descriptors

Cross References