EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7X0X1KNE3Q
EPA CompTox	DTXSID5020946

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7X0X1KNE3Q

EPA CompTox

DTXSID5020946


InChI Key	HSXKWKJCZNRMJO-UHFFFAOYSA-N
Smiles	CC(=O)OC(OC(C)=O)c1ccc(o1)[N+]([O-])=O
InChI	InChI=1S/C9H9NO7/c1-5(11)15-9(16-6(2)12)7-3-4-8(17-7)10(13)14/h3-4,9H,1-2H3

InChI Key

HSXKWKJCZNRMJO-UHFFFAOYSA-N

Smiles

CC(=O)OC(OC(C)=O)c1ccc(o1)[N+]([O-])=O

InChI

InChI=1S/C9H9NO7/c1-5(11)15-9(16-6(2)12)7-3-4-8(17-7)10(13)14/h3-4,9H,1-2H3

Property Name	Value
Molecular Formula	C9H9N1O7
Molecular Weight	243.04
AlogP	1.31
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	4.0
Polar Surface Area	108.88
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C9H9N1O7

Molecular Weight

243.04

AlogP

1.31

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

4.0

Polar Surface Area

108.88

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	92-55-7
NORMAN SUSDAT
FDA SRS	7X0X1KNE3Q
PubChem	7097
ChemSpider	6830.0

Resources

Reference

CAS NUMBER

92-55-7

NORMAN SUSDAT

FDA SRS

7X0X1KNE3Q

PubChem

7097

ChemSpider

6830.0

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

5-NITRO-2-FURANMETHANEDIOL DIACETATE

Structure

Physicochemical Descriptors

Cross References