EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C9WK7H3LKX
EPA CompTox	DTXSID30169053

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C9WK7H3LKX

EPA CompTox

DTXSID30169053


InChI Key	HABHUTWTLGRDDU-UHFFFAOYSA-N
Smiles	OC(=O)CCCCC(=O)C(=O)O
InChI	InChI=1S/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12)

InChI Key

HABHUTWTLGRDDU-UHFFFAOYSA-N

Smiles

OC(=O)CCCCC(=O)C(=O)O

InChI

InChI=1S/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12)

Property Name	Value
Molecular Formula	C7H10O5
Molecular Weight	174.05
AlogP	0.29
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	91.67
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H10O5

Molecular Weight

174.05

AlogP

0.29

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

91.67

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	17126-90-8
NORMAN SUSDAT
FDA SRS	C9WK7H3LKX
PubChem	86962
ChemSpider	78447.0

Resources

Reference

CAS NUMBER

17126-90-8

NORMAN SUSDAT

FDA SRS

C9WK7H3LKX

PubChem

86962

ChemSpider

78447.0

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

2-OXOHEPTANEDIOIC ACID

Structure

Physicochemical Descriptors

Cross References