EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60986876

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60986876


InChI Key	NRKRINAWCRQMBX-UHFFFAOYSA-N
Smiles	O=C(O)CC(C)(CC(C(=O)O)(C)C)P(=O)(O)O
InChI	InChI=1/C9H17O7P/c1-8(2,7(12)13)5-9(3,4-6(10)11)17(14,15)16/h4-5H2,1-3H3,(H,10,11)(H,12,13)(H2,14,15,16)

InChI Key

NRKRINAWCRQMBX-UHFFFAOYSA-N

Smiles

O=C(O)CC(C)(CC(C(=O)O)(C)C)P(=O)(O)O

InChI

InChI=1/C9H17O7P/c1-8(2,7(12)13)5-9(3,4-6(10)11)17(14,15)16/h4-5H2,1-3H3,(H,10,11)(H,12,13)(H2,14,15,16)

Property Name	Value
Molecular Formula	C9H17O7P
Molecular Weight	268.07
AlogP	0.9
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	132.13
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C9H17O7P

Molecular Weight

268.07

AlogP

0.9

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

132.13

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	67492-84-6
NORMAN SUSDAT
PubChem	3017767

Resources

Reference

CAS NUMBER

67492-84-6

NORMAN SUSDAT

PubChem

3017767

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

2,2,4-TRIMETHYL-4-PHOSPHONOADIPIC ACID

Structure

Physicochemical Descriptors

Cross References