EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	055XLQ0YQ6
EPA CompTox	DTXSID30180268

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

055XLQ0YQ6

EPA CompTox

DTXSID30180268


InChI Key	KNGIGRDYBQPXKQ-UHFFFAOYSA-N
Smiles	C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3F
InChI	InChI=1S/C15H10FN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)

InChI Key

KNGIGRDYBQPXKQ-UHFFFAOYSA-N

Smiles

C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3F

InChI

InChI=1S/C15H10FN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)

Property Name	Value
Molecular Formula	C15H10F1N3O3
Molecular Weight	299.07
AlogP	3.17
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	88.09
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H10F1N3O3

Molecular Weight

299.07

AlogP

3.17

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

88.09

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	2558-30-7
NORMAN SUSDAT
FDA SRS	055XLQ0YQ6
PubChem	520217
ChemSpider	453770.0

Resources

Reference

CAS NUMBER

2558-30-7

NORMAN SUSDAT

FDA SRS

055XLQ0YQ6

PubChem

520217

ChemSpider

453770.0

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

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Structure

Physicochemical Descriptors

Cross References