EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E3V73N8SLU
EPA CompTox	DTXSID1071032

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E3V73N8SLU

EPA CompTox

DTXSID1071032


InChI Key	KJWAQCRRFKAAIW-UHFFFAOYSA-N
Smiles	CCOc1c(ccc(c1)[N+](=O)[O-])N1CCCC1
InChI	InChI=1S/C12H16N2O3/c1-2-17-12-9-10(14(15)16)5-6-11(12)13-7-3-4-8-13/h5-6,9H,2-4,7-8H2,1H3

InChI Key

KJWAQCRRFKAAIW-UHFFFAOYSA-N

Smiles

CCOc1c(ccc(c1)[N+](=O)[O-])N1CCCC1

InChI

InChI=1S/C12H16N2O3/c1-2-17-12-9-10(14(15)16)5-6-11(12)13-7-3-4-8-13/h5-6,9H,2-4,7-8H2,1H3

Property Name	Value
Molecular Formula	C12H16N2O3
Molecular Weight	236.12
AlogP	2.59
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	55.61
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H16N2O3

Molecular Weight

236.12

AlogP

2.59

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

55.61

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	68052-19-7
NORMAN SUSDAT
FDA SRS	E3V73N8SLU
PubChem	106474
ChemSpider	95859.0

Resources

Reference

CAS NUMBER

68052-19-7

NORMAN SUSDAT

FDA SRS

E3V73N8SLU

PubChem

106474

ChemSpider

95859.0

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-(2-ETHOXY-4-NITROPHENYL)-

Structure

Physicochemical Descriptors

Cross References