EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2B6O27O3HO
EPA CompTox	DTXSID40206827

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2B6O27O3HO

EPA CompTox

DTXSID40206827


InChI Key	YKHZGLKQBYTRHO-UHFFFAOYSA-N
Smiles	OC(=O)CCCCCCCCCCC#N
InChI	InChI=1S/C12H21NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-10H2,(H,14,15)

InChI Key

YKHZGLKQBYTRHO-UHFFFAOYSA-N

Smiles

OC(=O)CCCCCCCCCCC#N

InChI

InChI=1S/C12H21NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-10H2,(H,14,15)

Property Name	Value
Molecular Formula	C12H21N1O2
Molecular Weight	211.16
AlogP	3.5
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	61.09
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H21N1O2

Molecular Weight

211.16

AlogP

3.5

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

61.09

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	5810-18-4
NORMAN SUSDAT
FDA SRS	2B6O27O3HO
PubChem	79879
ChemSpider	72170.0

Resources

Reference

CAS NUMBER

5810-18-4

NORMAN SUSDAT

FDA SRS

2B6O27O3HO

PubChem

79879

ChemSpider

72170.0

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-CYANOUNDECANOIC ACID

Structure

Physicochemical Descriptors

Cross References