EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J9CQO2B9KO
EPA CompTox	DTXSID2065832

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J9CQO2B9KO

EPA CompTox

DTXSID2065832


InChI Key	HKJKXDULJBGDED-UHFFFAOYSA-N
Smiles	[Na+].CCCCCCCCCCCCCCNCCC([O-])=O
InChI	InChI=1S/C17H35NO2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17(19)20;/h18H,2-16H2,1H3,(H,19,20);/q;+1/p-1

InChI Key

HKJKXDULJBGDED-UHFFFAOYSA-N

Smiles

[Na+].CCCCCCCCCCCCCCNCCC([O-])=O

InChI

InChI=1S/C17H35NO2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17(19)20;/h18H,2-16H2,1H3,(H,19,20);/q;+1/p-1

Property Name	Value
Molecular Formula	C17H35N1O2
Molecular Weight	307.25
AlogP	0.42
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	52.16
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H35N1O2

Molecular Weight

307.25

AlogP

0.42

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

16.0

Polar Surface Area

52.16

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	14960-08-8
NORMAN SUSDAT
FDA SRS	J9CQO2B9KO
PubChem	80199
ChemSpider	72444.0

Resources

Reference

CAS NUMBER

14960-08-8

NORMAN SUSDAT

FDA SRS

J9CQO2B9KO

PubChem

80199

ChemSpider

72444.0

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

.BETA.-ALANINE, N-TETRADECYL-

Structure

Physicochemical Descriptors

Cross References