EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4W8CKH79CD
EPA CompTox	DTXSID5058983

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4W8CKH79CD

EPA CompTox

DTXSID5058983


InChI Key	KAUQEIRKYADRME-UHFFFAOYSA-N
Smiles	OC(=O)C1=NN(C(=O)C1)c1cccc(c1)[N+](=O)[O-]
InChI	InChI=1S/C10H7N3O5/c14-9-5-8(10(15)16)11-12(9)6-2-1-3-7(4-6)13(17)18/h1-4H,5H2,(H,15,16)

InChI Key

KAUQEIRKYADRME-UHFFFAOYSA-N

Smiles

OC(=O)C1=NN(C(=O)C1)c1cccc(c1)[N+](=O)[O-]

InChI

InChI=1S/C10H7N3O5/c14-9-5-8(10(15)16)11-12(9)6-2-1-3-7(4-6)13(17)18/h1-4H,5H2,(H,15,16)

Property Name	Value
Molecular Formula	C10H7N3O5
Molecular Weight	249.04
AlogP	0.77
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	113.11
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C10H7N3O5

Molecular Weight

249.04

AlogP

0.77

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

113.11

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	89-27-0
NORMAN SUSDAT
FDA SRS	4W8CKH79CD
PubChem	66633
ChemSpider	60000.0

Resources

Reference

CAS NUMBER

89-27-0

NORMAN SUSDAT

FDA SRS

4W8CKH79CD

PubChem

66633

ChemSpider

60000.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1H-PYRAZOLE-3-CARBOXYLIC ACID, 4,5-DIHYDRO-1-(3-NITROPHENYL)-5-OXO-

Structure

Physicochemical Descriptors

Cross References