EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VA3MDN3298
EPA CompTox	DTXSID90198889

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VA3MDN3298

EPA CompTox

DTXSID90198889


InChI Key	XEXPATDVDFKQOM-UHFFFAOYSA-N
Smiles	CC(=O)N1CN(CN(CN(C1)[N+](=O)[O-])C(=O)C)N=O
InChI	InChI=1S/C8H14N6O5/c1-7(15)10-3-12(9-17)4-11(8(2)16)6-13(5-10)14(18)19/h3-6H2,1-2H3

InChI Key

XEXPATDVDFKQOM-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C8H14N6O5/c1-7(15)10-3-12(9-17)4-11(8(2)16)6-13(5-10)14(18)19/h3-6H2,1-2H3

Property Name	Value
Molecular Formula	C8H14N6O5
Molecular Weight	274.1
AlogP	-1.0
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	2.0
Polar Surface Area	119.67
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C8H14N6O5

Molecular Weight

274.1

AlogP

-1.0

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

2.0

Polar Surface Area

119.67

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	50850-27-6
NORMAN SUSDAT
FDA SRS	VA3MDN3298
PubChem	6452269
ChemSpider	4954707.0

Resources

Reference

CAS NUMBER

50850-27-6

NORMAN SUSDAT

FDA SRS

VA3MDN3298

PubChem

6452269

ChemSpider

4954707.0

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

1,5-DIACETYLOCTAHYDRO-3-NITRO-7-NITROSO-1,3,5,7-TETRAZOCINE

Structure

Physicochemical Descriptors

Cross References