EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6WC5NGY57W
EPA CompTox	DTXSID20234547

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6WC5NGY57W

EPA CompTox

DTXSID20234547


InChI Key	GHEGJIFLIHDVPQ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)OCC(C)(CO)CO
InChI	InChI=1S/C17H34O4/c1-3-4-5-6-7-8-9-10-11-12-16(20)21-15-17(2,13-18)14-19/h18-19H,3-15H2,1-2H3

InChI Key

GHEGJIFLIHDVPQ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(=O)OCC(C)(CO)CO

InChI

InChI=1S/C17H34O4/c1-3-4-5-6-7-8-9-10-11-12-16(20)21-15-17(2,13-18)14-19/h18-19H,3-15H2,1-2H3

Property Name	Value
Molecular Formula	C17H34O4
Molecular Weight	302.25
AlogP	3.44
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	66.76
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H34O4

Molecular Weight

302.25

AlogP

3.44

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

66.76

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	85376-06-3
NORMAN SUSDAT
FDA SRS	6WC5NGY57W
PubChem	16205611
ChemSpider	2287456.0

Resources

Reference

CAS NUMBER

85376-06-3

NORMAN SUSDAT

FDA SRS

6WC5NGY57W

PubChem

16205611

ChemSpider

2287456.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3-HYDROXY-2-(HYDROXYMETHYL)-2-METHYLPROPYL LAURATE

Structure

Physicochemical Descriptors

Cross References