EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UJU4A3U06O
EPA CompTox	DTXSID0021703

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UJU4A3U06O

EPA CompTox

DTXSID0021703


InChI Key	FWOBSCMZCLNISM-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(ccc1)P(=O)(c1cc(ccc1)[N+](=O)[O-])c1cc(ccc1)[N+](=O)[O-]
InChI	InChI=1S/C18H12N3O7P/c22-19(23)13-4-1-7-16(10-13)29(28,17-8-2-5-14(11-17)20(24)25)18-9-3-6-15(12-18)21(26)27/h1-12H

InChI Key

FWOBSCMZCLNISM-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc(ccc1)P(=O)(c1cc(ccc1)[N+](=O)[O-])c1cc(ccc1)[N+](=O)[O-]

InChI

InChI=1S/C18H12N3O7P/c22-19(23)13-4-1-7-16(10-13)29(28,17-8-2-5-14(11-17)20(24)25)18-9-3-6-15(12-18)21(26)27/h1-12H

Property Name	Value
Molecular Formula	C18H12N3O7P1
Molecular Weight	413.04
AlogP	3.05
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	6.0
Polar Surface Area	146.49
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C18H12N3O7P1

Molecular Weight

413.04

AlogP

3.05

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

6.0

Polar Surface Area

146.49

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	31638-89-8
NORMAN SUSDAT
FDA SRS	UJU4A3U06O
PubChem	98651
ChemSpider	89094.0

Resources

Reference

CAS NUMBER

31638-89-8

NORMAN SUSDAT

FDA SRS

UJU4A3U06O

PubChem

98651

ChemSpider

89094.0

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

TRIS(M-NITROPHENYL)PHOSPHINE OXIDE

Structure

Physicochemical Descriptors

Cross References