EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZW8S2B8R29
EPA CompTox	DTXSID50177554

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZW8S2B8R29

EPA CompTox

DTXSID50177554


InChI Key	MZDSOZBFTCRKNT-UHFFFAOYSA-N
Smiles	OC(=O)c1c(C(=O)O)c(ccc1[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C8H4N2O8/c11-7(12)5-3(9(15)16)1-2-4(10(17)18)6(5)8(13)14/h1-2H,(H,11,12)(H,13,14)

InChI Key

MZDSOZBFTCRKNT-UHFFFAOYSA-N

Smiles

OC(=O)c1c(C(=O)O)c(ccc1[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C8H4N2O8/c11-7(12)5-3(9(15)16)1-2-4(10(17)18)6(5)8(13)14/h1-2H,(H,11,12)(H,13,14)

Property Name	Value
Molecular Formula	C8H4N2O8
Molecular Weight	256.0
AlogP	0.9
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	160.88
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C8H4N2O8

Molecular Weight

256.0

AlogP

0.9

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

160.88

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	2300-16-5
NORMAN SUSDAT
FDA SRS	ZW8S2B8R29
PubChem	75305
ChemSpider	67847.0

Resources

Reference

CAS NUMBER

2300-16-5

NORMAN SUSDAT

FDA SRS

ZW8S2B8R29

PubChem

75305

ChemSpider

67847.0

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

3,6-DINITROPHTHALIC ACID

Structure

Physicochemical Descriptors

Cross References