EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2R86C98KDX
EPA CompTox	DTXSID00176234

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2R86C98KDX

EPA CompTox

DTXSID00176234


InChI Key	DCWXELXMIBXGTH-QMMMGPOBSA-N
Smiles	N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
InChI	InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1

InChI Key

DCWXELXMIBXGTH-QMMMGPOBSA-N

Smiles

N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O

InChI

InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1

Property Name	Value
Molecular Formula	C9H12NO6P
Molecular Weight	261.04
AlogP	0.11
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	130.08
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C9H12NO6P

Molecular Weight

261.04

AlogP

0.11

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

130.08

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	21820-51-9
NORMAN SUSDAT
FDA SRS	2R86C98KDX
PubChem	30819

Resources

Reference

CAS NUMBER

21820-51-9

NORMAN SUSDAT

FDA SRS

2R86C98KDX

PubChem

30819

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

PHOSPHOTYROSINE

Structure

Physicochemical Descriptors

Cross References