EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1IN25EXW9T
EPA CompTox	DTXSID201031616

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1IN25EXW9T

EPA CompTox

DTXSID201031616


InChI Key	FDYJJKHDNNVUDR-UHFFFAOYSA-N
Smiles	O=C(O)CC(C(=O)O)(C)CC
InChI	InChI=1/C7H12O4/c1-3-7(2,6(10)11)4-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)

InChI Key

FDYJJKHDNNVUDR-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1/C7H12O4/c1-3-7(2,6(10)11)4-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)

Property Name	Value
Molecular Formula	C7H12O4
Molecular Weight	160.07
AlogP	0.96
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	74.6
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H12O4

Molecular Weight

160.07

AlogP

0.96

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

74.6

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	631-31-2
NORMAN SUSDAT
FDA SRS	1IN25EXW9T
PubChem	97776

Resources

Reference

CAS NUMBER

631-31-2

NORMAN SUSDAT

FDA SRS

1IN25EXW9T

PubChem

97776

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-ETHYL-2-METHYLSUCCINIC ACID

Structure

Physicochemical Descriptors

Cross References