EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T4XAB6GQ3U
EPA CompTox	DTXSID50173713

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T4XAB6GQ3U

EPA CompTox

DTXSID50173713


InChI Key	XZNUCIHUJKMHQG-UHFFFAOYSA-N
Smiles	CCOP(=O)(OCC)C(C)(C)C
InChI	InChI=1S/C8H19O3P/c1-6-10-12(9,11-7-2)8(3,4)5/h6-7H2,1-5H3

InChI Key

XZNUCIHUJKMHQG-UHFFFAOYSA-N

Smiles

CCOP(=O)(OCC)C(C)(C)C

InChI

InChI=1S/C8H19O3P/c1-6-10-12(9,11-7-2)8(3,4)5/h6-7H2,1-5H3

Property Name	Value
Molecular Formula	C8H19O3P1
Molecular Weight	194.11
AlogP	3.05
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	35.53
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H19O3P1

Molecular Weight

194.11

AlogP

3.05

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

35.53

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	19935-93-4
NORMAN SUSDAT
FDA SRS	T4XAB6GQ3U
PubChem	88313
ChemSpider	79672.0

Resources

Reference

CAS NUMBER

19935-93-4

NORMAN SUSDAT

FDA SRS

T4XAB6GQ3U

PubChem

88313

ChemSpider

79672.0

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 TERT-BUTYLPHOSPHONATE

Structure

Physicochemical Descriptors

Cross References