EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T2RF910W7E
EPA CompTox	DTXSID20868381

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T2RF910W7E

EPA CompTox

DTXSID20868381


InChI Key	OQWNKUAZQSLNSR-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCCCCC=O
InChI	InChI=1S/C14H28O/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h13-14H,3-12H2,1-2H3

InChI Key

OQWNKUAZQSLNSR-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCCCCC=O

InChI

InChI=1S/C14H28O/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h13-14H,3-12H2,1-2H3

Property Name	Value
Molecular Formula	C14H28O1
Molecular Weight	212.21
AlogP	4.74
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	17.07
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H28O1

Molecular Weight

212.21

AlogP

4.74

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

17.07

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	75853-49-5
NORMAN SUSDAT
FDA SRS	T2RF910W7E

Resources

Reference

CAS NUMBER

75853-49-5

NORMAN SUSDAT

FDA SRS

T2RF910W7E

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-METHYLTRIDECANAL

Structure

Physicochemical Descriptors

Cross References