EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6TQY580E8M
EPA CompTox	DTXSID70997832

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6TQY580E8M

EPA CompTox

DTXSID70997832


InChI Key	ZPTLVAFRSYVZBM-AVGNSLFASA-P
Smiles	[Na+].N[C@@H](CCC(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(O)=O)C([O-])=O
InChI	InChI=1S/C17H23N7O8/c18-11(16(29)30)3-6-14(27)23-12(4-1-9(25)7-21-19)15(28)24-13(17(31)32)5-2-10(26)8-22-20/h7-8,11-13,19-20H,1-6,18H2,(H2-2,23,24,27,28,29,30,31,32)/p+2/t11-,12-,13-/m0/s1

InChI Key

ZPTLVAFRSYVZBM-AVGNSLFASA-P

Smiles

[Na+].N[C@@H](CCC(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(O)=O)C([O-])=O

InChI

InChI=1S/C17H23N7O8/c18-11(16(29)30)3-6-14(27)23-12(4-1-9(25)7-21-19)15(28)24-13(17(31)32)5-2-10(26)8-22-20/h7-8,11-13,19-20H,1-6,18H2,(H2-2,23,24,27,28,29,30,31,32)/p+2/t11-,12-,13-/m0/s1

Property Name	Value
Molecular Formula	C17H25N7O8
Molecular Weight	455.18
AlogP	-0.77
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	16.0
Polar Surface Area	275.84
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C17H25N7O8

Molecular Weight

455.18

AlogP

-0.77

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

16.0

Polar Surface Area

275.84

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	7644-67-9
NORMAN SUSDAT
FDA SRS	6TQY580E8M

Resources

Reference

CAS NUMBER

7644-67-9

NORMAN SUSDAT

FDA SRS

6TQY580E8M

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

AZOTOMYCIN

Structure

Physicochemical Descriptors

Cross References