EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NH7N28R7AG
EPA CompTox	DTXSID8068591

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NH7N28R7AG

EPA CompTox

DTXSID8068591


InChI Key	KFZNAQUHJDVURZ-UHFFFAOYSA-N
Smiles	CC(=O)N1CN(CN(CN(C1)[N+](=O)[O-])C(=O)C)[N+](=O)[O-]
InChI	InChI=1S/C8H14N6O6/c1-7(15)9-3-11(13(17)18)5-10(8(2)16)6-12(4-9)14(19)20/h3-6H2,1-2H3

InChI Key

KFZNAQUHJDVURZ-UHFFFAOYSA-N

Smiles

CC(=O)N1CN(CN(CN(C1)[N+](=O)[O-])C(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C8H14N6O6/c1-7(15)9-3-11(13(17)18)5-10(8(2)16)6-12(4-9)14(19)20/h3-6H2,1-2H3

Property Name	Value
Molecular Formula	C8H14N6O6
Molecular Weight	290.1
AlogP	-1.49
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	2.0
Polar Surface Area	133.38
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C8H14N6O6

Molecular Weight

290.1

AlogP

-1.49

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

2.0

Polar Surface Area

133.38

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	50850-26-5
NORMAN SUSDAT
FDA SRS	NH7N28R7AG
PubChem	170921
ChemSpider	149428.0

Resources

Reference

CAS NUMBER

50850-26-5

NORMAN SUSDAT

FDA SRS

NH7N28R7AG

PubChem

170921

ChemSpider

149428.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,3,5,7-TETRAZOCINE, 1,5-DIACETYLOCTAHYDRO-3,7-DINITRO-

Structure

Physicochemical Descriptors

Cross References