EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00927369

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00927369


InChI Key	PMUPSYZVABJEKC-UHFFFAOYSA-N
Smiles	O=C(O)C1CCCCC1(C(=O)O)C
InChI	InChI=1/C9H14O4/c1-9(8(12)13)5-3-2-4-6(9)7(10)11/h6H,2-5H2,1H3,(H,10,11)(H,12,13)

InChI Key

PMUPSYZVABJEKC-UHFFFAOYSA-N

Smiles

O=C(O)C1CCCCC1(C(=O)O)C

InChI

InChI=1/C9H14O4/c1-9(8(12)13)5-3-2-4-6(9)7(10)11/h6H,2-5H2,1H3,(H,10,11)(H,12,13)

Property Name	Value
Molecular Formula	C9H14O4
Molecular Weight	186.09
AlogP	1.35
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	74.6
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H14O4

Molecular Weight

186.09

AlogP

1.35

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

74.6

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	13185-53-0
NORMAN SUSDAT
PubChem	114473

Resources

Reference

CAS NUMBER

13185-53-0

NORMAN SUSDAT

PubChem

114473

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...

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Last update: Monday, 3 November 2025

1-METHYLCYCLOHEXANE-1,2-DICARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References