EcoDrugPlus


Synonyms	Phosphoric Acid Dimethyl Ester 4-Nitro-Phenyl Ester
Molecule Category	Free-form
UNII	UE1A2XL95H
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

Phosphoric Acid Dimethyl Ester 4-Nitro-Phenyl Ester

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	BAFQDKPJKOLXFZ-UHFFFAOYSA-N
Smiles	COP(=O)(OC)Oc1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C8H10NO6P/c1-13-16(12,14-2)15-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3

InChI Key

BAFQDKPJKOLXFZ-UHFFFAOYSA-N

Smiles

COP(=O)(OC)Oc1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C8H10NO6P/c1-13-16(12,14-2)15-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3

Property Name	Value
Molecular Formula	C8H10NO6P
Molecular Weight	247.14
AlogP	1.31
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	100.39
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C8H10NO6P

Molecular Weight

247.14

AlogP

1.31

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

5.0

Polar Surface Area

100.39

Heavy Atoms

16.0

Resources	Reference
ChEMBL	CHEMBL26115
FDA SRS	UE1A2XL95H
PubChem	13708
SureChEMBL	SCHEMBL901276

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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...

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Last update: Monday, 3 November 2025

DIMETHYL 4-NITROPHENYL PHOSPHATE

Structure

Physicochemical Descriptors

Cross References