EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G5SU0BFK7O
EPA CompTox	DTXSID40863737

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G5SU0BFK7O

EPA CompTox

DTXSID40863737


InChI Key	QQQMUBLXDAFBRH-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCOC(=O)C(C)O
InChI	InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-15(17)14(2)16/h14,16H,3-13H2,1-2H3

InChI Key

QQQMUBLXDAFBRH-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCOC(=O)C(C)O

InChI

InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-15(17)14(2)16/h14,16H,3-13H2,1-2H3

Property Name	Value
Molecular Formula	C15H30O3
Molecular Weight	258.22
AlogP	3.83
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	46.53
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H30O3

Molecular Weight

258.22

AlogP

3.83

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

46.53

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	6283-92-7
NORMAN SUSDAT
FDA SRS	G5SU0BFK7O
PubChem	22692
ChemSpider	21273.0

Resources

Reference

CAS NUMBER

6283-92-7

NORMAN SUSDAT

FDA SRS

G5SU0BFK7O

PubChem

22692

ChemSpider

21273.0

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

PROPANOIC ACID, 2-HYDROXY-, DODECYL ESTER

Structure

Physicochemical Descriptors

Cross References