EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	15JT14C3GI
EPA CompTox	DTXSID8023185

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

15JT14C3GI

EPA CompTox

DTXSID8023185


InChI Key	SKKLOUVUUNMCJE-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)CN)O)O)N)N
InChI	InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1

InChI Key

SKKLOUVUUNMCJE-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)CN)O)O)N)N

InChI

InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1

Property Name	Value
Molecular Formula	C18H37N5O10
Molecular Weight	483.25
AlogP	-7.33
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	11.0
Number of Rotational Bond	6.0
Polar Surface Area	288.4
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C18H37N5O10

Molecular Weight

483.25

AlogP

-7.33

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

11.0

Number of Rotational Bond

6.0

Polar Surface Area

288.4

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	4696-76-8
NORMAN SUSDAT
FDA SRS	15JT14C3GI
PubChem	439318
ChemSpider	388449.0

Resources

Reference

CAS NUMBER

4696-76-8

NORMAN SUSDAT

FDA SRS

15JT14C3GI

PubChem

439318

ChemSpider

388449.0

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 B

Structure

Physicochemical Descriptors

Cross References