EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	35JYA47SUW
EPA CompTox	DTXSID0069333

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

35JYA47SUW

EPA CompTox

DTXSID0069333


InChI Key	VQVVPXREFQQTBV-UHFFFAOYSA-N
Smiles	Cc1cc(c(cc1)N1CCCC1)[N+](=O)[O-]
InChI	InChI=1S/C11H14N2O2/c1-9-4-5-10(11(8-9)13(14)15)12-6-2-3-7-12/h4-5,8H,2-3,6-7H2,1H3

InChI Key

VQVVPXREFQQTBV-UHFFFAOYSA-N

Smiles

Cc1cc(c(cc1)N1CCCC1)[N+](=O)[O-]

InChI

InChI=1S/C11H14N2O2/c1-9-4-5-10(11(8-9)13(14)15)12-6-2-3-7-12/h4-5,8H,2-3,6-7H2,1H3

Property Name	Value
Molecular Formula	C11H14N2O2
Molecular Weight	206.11
AlogP	2.5
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	46.38
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H14N2O2

Molecular Weight

206.11

AlogP

2.5

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

46.38

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	59504-34-6
NORMAN SUSDAT
FDA SRS	35JYA47SUW
PubChem	101070
ChemSpider	91314.0

Resources

Reference

CAS NUMBER

59504-34-6

NORMAN SUSDAT

FDA SRS

35JYA47SUW

PubChem

101070

ChemSpider

91314.0

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

PYRROLIDINE, 1-(4-METHYL-2-NITROPHENYL)-

Structure

Physicochemical Descriptors

Cross References