EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N6VGR4LR6H
EPA CompTox	DTXSID20216247

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N6VGR4LR6H

EPA CompTox

DTXSID20216247


InChI Key	NARNFDJIIYAEGN-UHFFFAOYSA-N
Smiles	Oc1cc(ccc1NC(=O)Nc1ccc(cc1)C#N)[N+](=O)[O-]
InChI	InChI=1S/C14H10N4O4/c15-8-9-1-3-10(4-2-9)16-14(20)17-12-6-5-11(18(21)22)7-13(12)19/h1-7,19H,(H2,16,17,20)

InChI Key

NARNFDJIIYAEGN-UHFFFAOYSA-N

Smiles

Oc1cc(ccc1NC(=O)Nc1ccc(cc1)C#N)[N+](=O)[O-]

InChI

InChI=1S/C14H10N4O4/c15-8-9-1-3-10(4-2-9)16-14(20)17-12-6-5-11(18(21)22)7-13(12)19/h1-7,19H,(H2,16,17,20)

Property Name	Value
Molecular Formula	C14H10N4O4
Molecular Weight	298.07
AlogP	2.83
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	131.78
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H10N4O4

Molecular Weight

298.07

AlogP

2.83

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

131.78

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	66037-07-8
NORMAN SUSDAT
FDA SRS	N6VGR4LR6H
PubChem	102115471
ChemSpider	4588598.0

Resources

Reference

CAS NUMBER

66037-07-8

NORMAN SUSDAT

FDA SRS

N6VGR4LR6H

PubChem

102115471

ChemSpider

4588598.0

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-(4-CYANOPHENYL)-3-(2-HYDROXY-4-NITROPHENYL)UREA

Structure

Physicochemical Descriptors

Cross References