EcoDrugPlus


Molecule Category	Free-form
UNII	3A35O9G3YZ
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 ...

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	WBSMIPAMAXNXFS-UHFFFAOYSA-N
Smiles	OC(=O)c1cc(ccc1NCCCc2ccccc2)[N+](=O)[O-]
InChI	InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)

InChI Key

WBSMIPAMAXNXFS-UHFFFAOYSA-N

Smiles

OC(=O)c1cc(ccc1NCCCc2ccccc2)[N+](=O)[O-]

InChI

InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)

Property Name	Value
Molecular Formula	C16H16N2O4
Molecular Weight	300.31
AlogP	3.52
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	95.15
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H16N2O4

Molecular Weight

300.31

AlogP

3.52

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

95.15

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

22.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Caenorhabditis elegans	-	-	-	-	20-90
Meloidogyne incognita	-	-	-	-	50

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Caenorhabditis elegans

20-90

Meloidogyne incognita

Resources	Reference
CAS NUMBER	107254-86-4
ChEMBL	CHEMBL1256759
FDA SRS	3A35O9G3YZ
PDB	7TH
SureChEMBL	SCHEMBL159244

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PDB

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

5-NITRO-2-PHENYLPROPYLAMINOBENZOIC ACID [NPPB]

Structure

Physicochemical Descriptors

Pharmacology

Cross References