EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	78PGY9AS70
EPA CompTox	DTXSID70234032

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

78PGY9AS70

EPA CompTox

DTXSID70234032


InChI Key	IDXWQJNXMQJTCW-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCOP(=O)(O)O
InChI	InChI=1S/C9H21O4P/c1-9(2)7-5-3-4-6-8-13-14(10,11)12/h9H,3-8H2,1-2H3,(H2,10,11,12)

InChI Key

IDXWQJNXMQJTCW-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCOP(=O)(O)O

InChI

InChI=1S/C9H21O4P/c1-9(2)7-5-3-4-6-8-13-14(10,11)12/h9H,3-8H2,1-2H3,(H2,10,11,12)

Property Name	Value
Molecular Formula	C9H21O4P1
Molecular Weight	224.12
AlogP	2.7
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	66.76
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H21O4P1

Molecular Weight

224.12

AlogP

2.7

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

66.76

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	84988-61-4
NORMAN SUSDAT
FDA SRS	78PGY9AS70
PubChem	19800828
ChemSpider	14427596.0

Resources

Reference

CAS NUMBER

84988-61-4

NORMAN SUSDAT

FDA SRS

78PGY9AS70

PubChem

19800828

ChemSpider

14427596.0

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

PHOSPHORIC ACID, ISONONYL ESTER

Structure

Physicochemical Descriptors

Cross References