EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80192139

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80192139


InChI Key	PGKQTZHDCHKDQK-VOTSOKGWSA-N
Smiles	OP(=O)(O)C=Cc1ccccc1
InChI	InChI=1S/C8H9O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,9,10,11)/b7-6-

InChI Key

PGKQTZHDCHKDQK-VOTSOKGWSA-N

Smiles

OP(=O)(O)C=Cc1ccccc1

InChI

InChI=1S/C8H9O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,9,10,11)/b7-6-

Property Name	Value
Molecular Formula	C8H9O3P1
Molecular Weight	184.03
AlogP	1.84
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	57.53
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H9O3P1

Molecular Weight

184.03

AlogP

1.84

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

57.53

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	38890-40-3
NORMAN SUSDAT
PubChem	1551268
ChemSpider	11386944.0

Resources

Reference

CAS NUMBER

38890-40-3

NORMAN SUSDAT

PubChem

1551268

ChemSpider

11386944.0

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

STYRENE, MONOPHOSPHONO DERIVATIVE

Structure

Physicochemical Descriptors

Cross References