EcoDrugPlus


Keyword(s):	Indoor Environment Substances ; Persistent mobile and Toxic Substances ; Plastic additives ; Food Contact Chemicals ; Human Neurotoxin ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	YD44ZEM22M
EPA CompTox	DTXSID3020207

Keyword(s):

Indoor Environment Substances ; Persistent mobile and Toxic Substances ; Plastic additives ; Food Contact Chemicals ; Human Neurotoxin ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

YD44ZEM22M

EPA CompTox

DTXSID3020207


InChI Key	OWZPCEFYPSAJFR-UHFFFAOYSA-N
Smiles	OC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C(C)CC
InChI	InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3

InChI Key

OWZPCEFYPSAJFR-UHFFFAOYSA-N

Smiles

OC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C(C)CC

InChI

InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3

Property Name	Value
Molecular Formula	C10H12N2O5
Molecular Weight	240.07
AlogP	2.72
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	106.51
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H12N2O5

Molecular Weight

240.07

AlogP

2.72

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

106.51

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	88-85-7
NORMAN SUSDAT
FDA SRS	YD44ZEM22M
PubChem	6950
ChemSpider	6684.0

Resources

Reference

CAS NUMBER

88-85-7

NORMAN SUSDAT

FDA SRS

YD44ZEM22M

PubChem

6950

ChemSpider

6684.0

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

DINOSEB

Structure

Physicochemical Descriptors

Cross References