EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G7V6SLI20L
EPA CompTox	DTXSID8048319

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G7V6SLI20L

EPA CompTox

DTXSID8048319


InChI Key	MKKYBZZTJQGVCD-DGBUGYMQSA-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)NC(=O)C(CCN)O)N)N
InChI	InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12?,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1

InChI Key

MKKYBZZTJQGVCD-DGBUGYMQSA-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)NC(=O)C(CCN)O)N)N

InChI

InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12?,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1

Property Name	Value
Molecular Formula	C22H44N6O10
Molecular Weight	552.31
AlogP	-5.56
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	11.0
Number of Rotational Bond	10.0
Polar Surface Area	300.76
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C22H44N6O10

Molecular Weight

552.31

AlogP

-5.56

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

11.0

Number of Rotational Bond

10.0

Polar Surface Area

300.76

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	51025-85-5
NORMAN SUSDAT
FDA SRS	G7V6SLI20L
PubChem	20055079
ChemSpider	16736105.0

Resources

Reference

CAS NUMBER

51025-85-5

NORMAN SUSDAT

FDA SRS

G7V6SLI20L

PubChem

20055079

ChemSpider

16736105.0

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

ARBEKACIN

Structure

Physicochemical Descriptors

Cross References