EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S46AMQ2G6C
EPA CompTox	DTXSID6021585

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S46AMQ2G6C

EPA CompTox

DTXSID6021585


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

InChI Key

BTUDGPVTCYNYLK-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C7H12O4/c1-7(2,6(10)11)4-3-5(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	681-57-2
NORMAN SUSDAT
FDA SRS	S46AMQ2G6C
PubChem	12681
ChemSpider	12160.0

Resources

Reference

CAS NUMBER

681-57-2

NORMAN SUSDAT

FDA SRS

S46AMQ2G6C

PubChem

12681

ChemSpider

12160.0

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

2,2-DIMETHYLPENTANEDIOIC ACID

Structure

Physicochemical Descriptors

Cross References