EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	F7946PIR36
EPA CompTox	DTXSID3051676

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

F7946PIR36

EPA CompTox

DTXSID3051676


InChI Key	ZVTDEEBSWIQAFJ-ZHACJKMWSA-N
Smiles	CCCCCCCC/C=C/CCCCCCCC(=O)OCC(C)O
InChI	InChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h10-11,20,22H,3-9,12-19H2,1-2H3/b11-10+

InChI Key

ZVTDEEBSWIQAFJ-ZHACJKMWSA-N

Smiles

CCCCCCCC/C=C/CCCCCCCC(=O)OCC(C)O

InChI

InChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h10-11,20,22H,3-9,12-19H2,1-2H3/b11-10+

Property Name	Value
Molecular Formula	C21H40O3
Molecular Weight	340.3
AlogP	5.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	46.53
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H40O3

Molecular Weight

340.3

AlogP

5.95

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

46.53

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	1330-80-9
NORMAN SUSDAT
FDA SRS	F7946PIR36
PubChem	6433267
ChemSpider	4938442.0

Resources

Reference

CAS NUMBER

1330-80-9

NORMAN SUSDAT

FDA SRS

F7946PIR36

PubChem

6433267

ChemSpider

4938442.0

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...

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Last update: Monday, 3 November 2025

9-OCTADECENOIC ACID (9Z)-, MONOESTER WITH 1,2-PROPANEDIOL

Structure

Physicochemical Descriptors

Cross References