EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6QAE6P8NZ9
EPA CompTox	DTXSID50161190

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6QAE6P8NZ9

EPA CompTox

DTXSID50161190


InChI Key	KVIYXIWBXOQZDN-UHFFFAOYSA-N
Smiles	OP(=O)(O)Oc1cc2c(cccc2)cc1C(=O)Nc1ccccc1
InChI	InChI=1S/C17H14NO5P/c19-17(18-14-8-2-1-3-9-14)15-10-12-6-4-5-7-13(12)11-16(15)23-24(20,21)22/h1-11H,(H,18,19)(H2,20,21,22)

InChI Key

KVIYXIWBXOQZDN-UHFFFAOYSA-N

Smiles

OP(=O)(O)Oc1cc2c(cccc2)cc1C(=O)Nc1ccccc1

InChI

InChI=1S/C17H14NO5P/c19-17(18-14-8-2-1-3-9-14)15-10-12-6-4-5-7-13(12)11-16(15)23-24(20,21)22/h1-11H,(H,18,19)(H2,20,21,22)

Property Name	Value
Molecular Formula	C17H14N1O5P1
Molecular Weight	343.06
AlogP	3.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	99.35
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H14N1O5P1

Molecular Weight

343.06

AlogP

3.95

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

99.35

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	13989-98-5
NORMAN SUSDAT
FDA SRS	6QAE6P8NZ9
PubChem	84137
ChemSpider	75907.0

Resources

Reference

CAS NUMBER

13989-98-5

NORMAN SUSDAT

FDA SRS

6QAE6P8NZ9

PubChem

84137

ChemSpider

75907.0

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

N-PHENYL-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References