EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H5IT2P8H5I
EPA CompTox	DTXSID2042193

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H5IT2P8H5I

EPA CompTox

DTXSID2042193


InChI Key	QNSIFYWAPWSAIJ-UHFFFAOYSA-N
Smiles	CCOP(=O)(OCC)On1c(=O)c2cccc3c2c(ccc3)c1=O
InChI	InChI=1S/C16H16NO6P/c1-3-21-24(20,22-4-2)23-17-15(18)12-9-5-7-11-8-6-10-13(14(11)12)16(17)19/h5-10H,3-4H2,1-2H3

InChI Key

QNSIFYWAPWSAIJ-UHFFFAOYSA-N

Smiles

CCOP(=O)(OCC)On1c(=O)c2cccc3c2c(ccc3)c1=O

InChI

InChI=1S/C16H16NO6P/c1-3-21-24(20,22-4-2)23-17-15(18)12-9-5-7-11-8-6-10-13(14(11)12)16(17)19/h5-10H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C16H16N1O6P1
Molecular Weight	349.07
AlogP	3.55
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	82.14
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H16N1O6P1

Molecular Weight

349.07

AlogP

3.55

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

82.14

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	1491-41-4
NORMAN SUSDAT
FDA SRS	H5IT2P8H5I
PubChem	15148
ChemSpider	14419.0

Resources

Reference

CAS NUMBER

1491-41-4

NORMAN SUSDAT

FDA SRS

H5IT2P8H5I

PubChem

15148

ChemSpider

14419.0

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

NAFTALOFOS

Structure

Physicochemical Descriptors

Cross References