EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID10952480

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID10952480


InChI Key	KWXNZPMVDRSDOM-UHFFFAOYSA-N
Smiles	CC(C)(O)CON1C(C)(C)CC(O)CC1(C)C.CCCCCCCCCCCCCCCCCC(=O)OC
InChI	InChI=1S/C19H38O2.C13H27NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-11(2)7-10(15)8-12(3,4)14(11)17-9-13(5,6)16/h3-18H2,1-2H3;10,15-16H,7-9H2,1-6H3

InChI Key

KWXNZPMVDRSDOM-UHFFFAOYSA-N

Smiles

CC(C)(O)CON1C(C)(C)CC(O)CC1(C)C.CCCCCCCCCCCCCCCCCC(=O)OC

InChI

InChI=1S/C19H38O2.C13H27NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-11(2)7-10(15)8-12(3,4)14(11)17-9-13(5,6)16/h3-18H2,1-2H3;10,15-16H,7-9H2,1-6H3

Property Name	Value
Molecular Formula	C32H65NO5
Molecular Weight	543.49
AlogP	8.12
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	19.0
Polar Surface Area	79.23
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C32H65NO5

Molecular Weight

543.49

AlogP

8.12

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

19.0

Polar Surface Area

79.23

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	300711-92-6
NORMAN SUSDAT
PubChem	6850827

Resources

Reference

CAS NUMBER

300711-92-6

NORMAN SUSDAT

PubChem

6850827

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...

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Last update: Monday, 3 November 2025

OCTADECANOIC ACID, METHYL ESTER, REACTION PRODUCTS WITH 1-(2-HYDROXY-2-METHYLPROPOXY)-2,2,6,6-TETRAMETHYL-4-PIPERIDINOL

Structure

Physicochemical Descriptors

Cross References