EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M5S512RL03
EPA CompTox	DTXSID50193971

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M5S512RL03

EPA CompTox

DTXSID50193971


InChI Key	NJBDTWSOYUZQPM-UHFFFAOYSA-N
Smiles	CC(C)(C)c1cc(c(O)c(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C10H12N2O5/c1-10(2,3)6-4-7(11(14)15)9(13)8(5-6)12(16)17/h4-5,13H,1-3H3

InChI Key

NJBDTWSOYUZQPM-UHFFFAOYSA-N

Smiles

CC(C)(C)c1cc(c(O)c(c1)[N+](=O)[O-])[N+](=O)[O-]

InChI

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

Property Name	Value
Molecular Formula	C10H12N2O5
Molecular Weight	240.07
AlogP	2.51
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	106.51
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H12N2O5

Molecular Weight

240.07

AlogP

2.51

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

106.51

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	4097-49-8
NORMAN SUSDAT
FDA SRS	M5S512RL03
PubChem	20042
ChemSpider	18882.0

Resources

Reference

CAS NUMBER

4097-49-8

NORMAN SUSDAT

FDA SRS

M5S512RL03

PubChem

20042

ChemSpider

18882.0

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

4-TERT-BUTYL-2,6-DINITROPHENOL

Structure

Physicochemical Descriptors

Cross References