EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2071027

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2071027


InChI Key	KBGMGRHASIXYHM-UHFFFAOYSA-N
Smiles	CCOc1cc(N2CCCC2)c(OCC)cc1[N+](=O)[O-]
InChI	InChI=1S/C14H20N2O4/c1-3-19-13-10-12(16(17)18)14(20-4-2)9-11(13)15-7-5-6-8-15/h9-10H,3-8H2,1-2H3

InChI Key

KBGMGRHASIXYHM-UHFFFAOYSA-N

Smiles

CCOc1cc(N2CCCC2)c(OCC)cc1[N+](=O)[O-]

InChI

InChI=1S/C14H20N2O4/c1-3-19-13-10-12(16(17)18)14(20-4-2)9-11(13)15-7-5-6-8-15/h9-10H,3-8H2,1-2H3

Property Name	Value
Molecular Formula	C14H20N2O4
Molecular Weight	280.14
AlogP	2.99
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	64.84
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H20N2O4

Molecular Weight

280.14

AlogP

2.99

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

64.84

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	68052-13-1
NORMAN SUSDAT
PubChem	106469
ChemSpider	95010.0

Resources

Reference

CAS NUMBER

68052-13-1

NORMAN SUSDAT

PubChem

106469

ChemSpider

95010.0

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-(2,5-DIETHOXY-4-NITROPHENYL)-

Structure

Physicochemical Descriptors

Cross References