EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CAS64JF983
EPA CompTox	DTXSID2071029

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CAS64JF983

EPA CompTox

DTXSID2071029


InChI Key	HCYYDULELNWPEC-UHFFFAOYSA-N
Smiles	CCOc1c(cc(C)c(c1)[N+](=O)[O-])N1CCCC1
InChI	InChI=1S/C13H18N2O3/c1-3-18-13-9-11(15(16)17)10(2)8-12(13)14-6-4-5-7-14/h8-9H,3-7H2,1-2H3

InChI Key

HCYYDULELNWPEC-UHFFFAOYSA-N

Smiles

CCOc1c(cc(C)c(c1)[N+](=O)[O-])N1CCCC1

InChI

InChI=1S/C13H18N2O3/c1-3-18-13-9-11(15(16)17)10(2)8-12(13)14-6-4-5-7-14/h8-9H,3-7H2,1-2H3

Property Name	Value
Molecular Formula	C13H18N2O3
Molecular Weight	250.13
AlogP	2.9
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	55.61
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H18N2O3

Molecular Weight

250.13

AlogP

2.9

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

55.61

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	68052-15-3
NORMAN SUSDAT
FDA SRS	CAS64JF983
PubChem	106471
ChemSpider	95012.0

Resources

Reference

CAS NUMBER

68052-15-3

NORMAN SUSDAT

FDA SRS

CAS64JF983

PubChem

106471

ChemSpider

95012.0

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-5-METHYL-4-NITROPHENYL)-

Structure

Physicochemical Descriptors

Cross References