EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5286U88N7P
EPA CompTox	DTXSID3023186

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5286U88N7P

EPA CompTox

DTXSID3023186


InChI Key	WZDRWYJKESFZMB-FQSMHNGLSA-N
Smiles	C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)N
InChI	InChI=1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1

InChI Key

WZDRWYJKESFZMB-FQSMHNGLSA-N

Smiles

C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)N

InChI

InChI=1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1

Property Name	Value
Molecular Formula	C18H36N4O11
Molecular Weight	484.24
AlogP	-7.29
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	11.0
Number of Rotational Bond	6.0
Polar Surface Area	282.61
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C18H36N4O11

Molecular Weight

484.24

AlogP

-7.29

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

11.0

Number of Rotational Bond

6.0

Polar Surface Area

282.61

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	2280-32-2
NORMAN SUSDAT
FDA SRS	5286U88N7P
PubChem	439582
ChemSpider	388665.0

Resources

Reference

CAS NUMBER

2280-32-2

NORMAN SUSDAT

FDA SRS

5286U88N7P

PubChem

439582

ChemSpider

388665.0

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

KANAMYCIN C

Structure

Physicochemical Descriptors

Cross References