EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O992334O9F
EPA CompTox	DTXSID30145897

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O992334O9F

EPA CompTox

DTXSID30145897


InChI Key	IMMGNSJGTWWGJB-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)c1ccccc1
InChI	InChI=1S/C18H13NO2/c20-19(21)18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H

InChI Key

IMMGNSJGTWWGJB-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)c1ccccc1

InChI

InChI=1S/C18H13NO2/c20-19(21)18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H

Property Name	Value
Molecular Formula	C18H13N1O2
Molecular Weight	275.09
AlogP	4.93
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	43.14
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H13N1O2

Molecular Weight

275.09

AlogP

4.93

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

43.14

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	10355-53-0
NORMAN SUSDAT
FDA SRS	O992334O9F
PubChem	25196
ChemSpider	23532.0

Resources

Reference

CAS NUMBER

10355-53-0

NORMAN SUSDAT

FDA SRS

O992334O9F

PubChem

25196

ChemSpider

23532.0

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

1,1':4',1''-TERPHENYL, 4-NITRO-

Structure

Physicochemical Descriptors

Cross References