EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B05A48683J
EPA CompTox	DTXSID6037514

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B05A48683J

EPA CompTox

DTXSID6037514


InChI Key	XXXSILNSXNPGKG-ZHACJKMWSA-N
Smiles	COP(=O)(OC)OC(C)=CC(=O)OC(C)c1ccccc1
InChI	InChI=1S/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+

InChI Key

XXXSILNSXNPGKG-ZHACJKMWSA-N

Smiles

COP(=O)(OC)OC(C)=CC(=O)OC(C)c1ccccc1

InChI

InChI=1S/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+

Property Name	Value
Molecular Formula	C14H19O6P1
Molecular Weight	314.09
AlogP	3.61
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	71.06
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H19O6P1

Molecular Weight

314.09

AlogP

3.61

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

71.06

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	7700-17-6
NORMAN SUSDAT
FDA SRS	B05A48683J
PubChem	5371578
ChemSpider	4522061.0

Resources

Reference

CAS NUMBER

7700-17-6

NORMAN SUSDAT

FDA SRS

B05A48683J

PubChem

5371578

ChemSpider

4522061.0

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

CROTOXYPHOS

Structure

Physicochemical Descriptors

Cross References