EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6V5B3MK2LD
EPA CompTox	DTXSID90192004

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6V5B3MK2LD

EPA CompTox

DTXSID90192004


InChI Key	RZSPPBDBWOJRII-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(OP(=O)(Oc2ccc(cc2)[N+](=O)[O-])Oc2ccc(cc2)[N+](=O)[O-])cc1
InChI	InChI=1S/C18H12N3O10P/c22-19(23)13-1-7-16(8-2-13)29-32(28,30-17-9-3-14(4-10-17)20(24)25)31-18-11-5-15(6-12-18)21(26)27/h1-12H

InChI Key

RZSPPBDBWOJRII-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc(OP(=O)(Oc2ccc(cc2)[N+](=O)[O-])Oc2ccc(cc2)[N+](=O)[O-])cc1

InChI

InChI=1S/C18H12N3O10P/c22-19(23)13-1-7-16(8-2-13)29-32(28,30-17-9-3-14(4-10-17)20(24)25)31-18-11-5-15(6-12-18)21(26)27/h1-12H

Property Name	Value
Molecular Formula	C18H12N3O10P1
Molecular Weight	461.03
AlogP	5.06
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	9.0
Polar Surface Area	174.18
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C18H12N3O10P1

Molecular Weight

461.03

AlogP

5.06

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

9.0

Polar Surface Area

174.18

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	3871-20-3
NORMAN SUSDAT
FDA SRS	6V5B3MK2LD
PubChem	77473
ChemSpider	69882.0

Resources

Reference

CAS NUMBER

3871-20-3

NORMAN SUSDAT

FDA SRS

6V5B3MK2LD

PubChem

77473

ChemSpider

69882.0

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(4-NITROPHENYL) PHOSPHATE

Structure

Physicochemical Descriptors

Cross References