EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KV2EQP9G87
EPA CompTox	DTXSID00224986

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KV2EQP9G87

EPA CompTox

DTXSID00224986


InChI Key	XTXRYZLZPWMJBM-UHFFFAOYSA-N
Smiles	CNCCCCCCCCCCCC(=O)O
InChI	InChI=1S/C13H27NO2/c1-14-12-10-8-6-4-2-3-5-7-9-11-13(15)16/h14H,2-12H2,1H3,(H,15,16)

InChI Key

XTXRYZLZPWMJBM-UHFFFAOYSA-N

Smiles

CNCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C13H27NO2/c1-14-12-10-8-6-4-2-3-5-7-9-11-13(15)16/h14H,2-12H2,1H3,(H,15,16)

Property Name	Value
Molecular Formula	C13H27N1O2
Molecular Weight	229.2
AlogP	3.19
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	49.33
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H27N1O2

Molecular Weight

229.2

AlogP

3.19

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

49.33

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	7408-81-3
NORMAN SUSDAT
FDA SRS	KV2EQP9G87
PubChem	81903
ChemSpider	73911.0

Resources

Reference

CAS NUMBER

7408-81-3

NORMAN SUSDAT

FDA SRS

KV2EQP9G87

PubChem

81903

ChemSpider

73911.0

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

12-(METHYLAMINO)DODECANOIC ACID

Structure

Physicochemical Descriptors

Cross References