EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CWL4FT45FT
EPA CompTox	DTXSID9063295

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CWL4FT45FT

EPA CompTox

DTXSID9063295


InChI Key	FVMCLNZPDUOPJC-UHFFFAOYSA-N
Smiles	CC(C)c1cc(c(O)c(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C9H10N2O5/c1-5(2)6-3-7(10(13)14)9(12)8(4-6)11(15)16/h3-5,12H,1-2H3

InChI Key

FVMCLNZPDUOPJC-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C9H10N2O5/c1-5(2)6-3-7(10(13)14)9(12)8(4-6)11(15)16/h3-5,12H,1-2H3

Property Name	Value
Molecular Formula	C9H10N2O5
Molecular Weight	226.06
AlogP	2.33
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	106.51
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H10N2O5

Molecular Weight

226.06

AlogP

2.33

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

106.51

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	4097-47-6
NORMAN SUSDAT
FDA SRS	CWL4FT45FT
PubChem	77730
ChemSpider	70130.0

Resources

Reference

CAS NUMBER

4097-47-6

NORMAN SUSDAT

FDA SRS

CWL4FT45FT

PubChem

77730

ChemSpider

70130.0

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...

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Last update: Monday, 3 November 2025

PHENOL, 4-(1-METHYLETHYL)-2,6-DINITRO-

Structure

Physicochemical Descriptors

Cross References