EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QXR888I04O
EPA CompTox	DTXSID20218483

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QXR888I04O

EPA CompTox

DTXSID20218483


InChI Key	OFNXOACBUMGOPC-HZYVHMACSA-N
Smiles	CN[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@H]([C@@]2(C=O)O)CO)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H]([C@H]3O)O)NC(=N)N)O)NC(=N)N)CO)O)O
InChI	InChI=1S/C21H39N7O13/c1-26-9-13(35)10(32)5(2-29)38-17(9)41-16-18(39-6(3-30)21(16,37)4-31)40-15-8(28-20(24)25)11(33)7(27-19(22)23)12(34)14(15)36/h4-18,26,29-30,32-37H,2-3H2,1H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1

InChI Key

OFNXOACBUMGOPC-HZYVHMACSA-N

Smiles

CN[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@H]([C@@]2(C=O)O)CO)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H]([C@H]3O)O)NC(=N)N)O)NC(=N)N)CO)O)O

InChI

InChI=1S/C21H39N7O13/c1-26-9-13(35)10(32)5(2-29)38-17(9)41-16-18(39-6(3-30)21(16,37)4-31)40-15-8(28-20(24)25)11(33)7(27-19(22)23)12(34)14(15)36/h4-18,26,29-30,32-37H,2-3H2,1H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1

Property Name	Value
Molecular Formula	C21H39N7O13
Molecular Weight	597.26
AlogP	-8.77
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	15.0
Number of Rotational Bond	10.0
Polar Surface Area	351.66
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C21H39N7O13

Molecular Weight

597.26

AlogP

-8.77

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

15.0

Number of Rotational Bond

10.0

Polar Surface Area

351.66

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	6835-00-3
NORMAN SUSDAT
FDA SRS	QXR888I04O
PubChem	23267
ChemSpider	21759.0

Resources

Reference

CAS NUMBER

6835-00-3

NORMAN SUSDAT

FDA SRS

QXR888I04O

PubChem

23267

ChemSpider

21759.0

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

HYDROXYSTREPTOMYCIN

Structure

Physicochemical Descriptors

Cross References