EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	594WBA8G4R
EPA CompTox	DTXSID40192675

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

594WBA8G4R

EPA CompTox

DTXSID40192675


InChI Key	KGEACANGAYABKT-UHFFFAOYSA-N
Smiles	OC(=O)CCCCCCCCCCC=O
InChI	InChI=1S/C12H22O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h11H,1-10H2,(H,14,15)

InChI Key

KGEACANGAYABKT-UHFFFAOYSA-N

Smiles

OC(=O)CCCCCCCCCCC=O

InChI

InChI=1S/C12H22O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h11H,1-10H2,(H,14,15)

Property Name	Value
Molecular Formula	C12H22O3
Molecular Weight	214.16
AlogP	3.17
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	54.37
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H22O3

Molecular Weight

214.16

AlogP

3.17

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

54.37

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	3956-80-7
NORMAN SUSDAT
FDA SRS	594WBA8G4R
PubChem	77563
ChemSpider	69968.0

Resources

Reference

CAS NUMBER

3956-80-7

NORMAN SUSDAT

FDA SRS

594WBA8G4R

PubChem

77563

ChemSpider

69968.0

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

11-FORMYLUNDECANOIC ACID

Structure

Physicochemical Descriptors

Cross References