EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FS49K9Q80B
EPA CompTox	DTXSID1037513

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FS49K9Q80B

EPA CompTox

DTXSID1037513


InChI Key	FDYMERLIFOUIRZ-UHFFFAOYSA-N
Smiles	CCOP(=O)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
InChI	InChI=1S/C14H16ClO6P/c1-4-18-22(17,19-5-2)21-10-6-7-11-9(3)13(15)14(16)20-12(11)8-10/h6-8H,4-5H2,1-3H3

InChI Key

FDYMERLIFOUIRZ-UHFFFAOYSA-N

Smiles

CCOP(=O)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1

InChI

InChI=1S/C14H16ClO6P/c1-4-18-22(17,19-5-2)21-10-6-7-11-9(3)13(15)14(16)20-12(11)8-10/h6-8H,4-5H2,1-3H3

Property Name	Value
Molecular Formula	C14H16Cl1O6P1
Molecular Weight	346.04
AlogP	4.31
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	74.97
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H16Cl1O6P1

Molecular Weight

346.04

AlogP

4.31

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

74.97

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	321-54-0
NORMAN SUSDAT
FDA SRS	FS49K9Q80B
PubChem	9453
ChemSpider	9081.0

Resources

Reference

CAS NUMBER

321-54-0

NORMAN SUSDAT

FDA SRS

FS49K9Q80B

PubChem

9453

ChemSpider

9081.0

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

COUMAPHOS OXON

Structure

Physicochemical Descriptors

Cross References