EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CER5367QME
EPA CompTox	DTXSID70937379

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CER5367QME

EPA CompTox

DTXSID70937379


InChI Key	IMTAQIPVTJOORO-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C1=CC=C(NN=C(C=2C=CC=CC2)C)C(=C1)[N+](=O)[O-]
InChI	InChI=1/C14H12N4O4/c1-10(11-5-3-2-4-6-11)15-16-13-8-7-12(17(19)20)9-14(13)18(21)22/h2-9,16H,1H3

InChI Key

IMTAQIPVTJOORO-UHFFFAOYSA-N

Smiles

O=[N+]([O-])C1=CC=C(NN=C(C=2C=CC=CC2)C)C(=C1)[N+](=O)[O-]

InChI

InChI=1/C14H12N4O4/c1-10(11-5-3-2-4-6-11)15-16-13-8-7-12(17(19)20)9-14(13)18(21)22/h2-9,16H,1H3

Property Name	Value
Molecular Formula	C14H14N4O4
Molecular Weight	300.09
AlogP	3.34
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	110.67
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H14N4O4

Molecular Weight

300.09

AlogP

3.34

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

110.67

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	1677-87-8
NORMAN SUSDAT
FDA SRS	CER5367QME
PubChem	15503

Resources

Reference

CAS NUMBER

1677-87-8

NORMAN SUSDAT

FDA SRS

CER5367QME

PubChem

15503

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

1-PHENYLETHAN-1-ONE (2,4-DINITROPHENYL)HYDRAZONE

Structure

Physicochemical Descriptors

Cross References