EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50189950

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50189950


InChI Key	WHFGEAVJRDAMNU-UHFFFAOYSA-N
Smiles	CN1c2c(cc(cc2)[N+](=O)[O-])C(C)(C)C1=C
InChI	InChI=1S/C12H14N2O2/c1-8-12(2,3)10-7-9(14(15)16)5-6-11(10)13(8)4/h5-7H,1H2,2-4H3

InChI Key

WHFGEAVJRDAMNU-UHFFFAOYSA-N

Smiles

CN1c2c(cc(cc2)[N+](=O)[O-])C(C)(C)C1=C

InChI

InChI=1S/C12H14N2O2/c1-8-12(2,3)10-7-9(14(15)16)5-6-11(10)13(8)4/h5-7H,1H2,2-4H3

Property Name	Value
Molecular Formula	C12H14N2O2
Molecular Weight	218.11
AlogP	2.84
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	46.38
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H14N2O2

Molecular Weight

218.11

AlogP

2.84

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

46.38

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	36429-14-8
NORMAN SUSDAT
PubChem	118971
ChemSpider	106312.0

Resources

Reference

CAS NUMBER

36429-14-8

NORMAN SUSDAT

PubChem

118971

ChemSpider

106312.0

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

1,3,3-TRIMETHYL-2-METHYLENE-5-NITROINDOLINE

Structure

Physicochemical Descriptors

Cross References