EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I5M4YD54A7
EPA CompTox	DTXSID10234930

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I5M4YD54A7

EPA CompTox

DTXSID10234930


InChI Key	TWRSIHFMRALFNP-UHFFFAOYSA-N
Smiles	CCOP(=O)(CCNc1cccc2ccccc12)OCC
InChI	InChI=1S/C16H22NO3P/c1-3-19-21(18,20-4-2)13-12-17-16-11-7-9-14-8-5-6-10-15(14)16/h5-11,17H,3-4,12-13H2,1-2H3

InChI Key

TWRSIHFMRALFNP-UHFFFAOYSA-N

Smiles

CCOP(=O)(CCNc1cccc2ccccc12)OCC

InChI

InChI=1S/C16H22NO3P/c1-3-19-21(18,20-4-2)13-12-17-16-11-7-9-14-8-5-6-10-15(14)16/h5-11,17H,3-4,12-13H2,1-2H3

Property Name	Value
Molecular Formula	C16H22N1O3P1
Molecular Weight	307.13
AlogP	4.52
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	47.56
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H22N1O3P1

Molecular Weight

307.13

AlogP

4.52

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

47.56

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	85665-68-5
NORMAN SUSDAT
FDA SRS	I5M4YD54A7
PubChem	56842452
ChemSpider	21165100.0

Resources

Reference

CAS NUMBER

85665-68-5

NORMAN SUSDAT

FDA SRS

I5M4YD54A7

PubChem

56842452

ChemSpider

21165100.0

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, 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

DIETHYL (2-(1-NAPHTHYLAMINO)ETHYL)PHOSPHONATE

Structure

Physicochemical Descriptors

Cross References