EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	793M66E9Z3
EPA CompTox	DTXSID601029978

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

793M66E9Z3

EPA CompTox

DTXSID601029978


InChI Key	RVUWBWPSEWRBLE-UHFFFAOYSA-N
Smiles	CCC(O)OCCCOC(=O)C1=CC=CC=C1
InChI	InChI=1S/C13H18O4/c1-2-12(14)16-9-6-10-17-13(15)11-7-4-3-5-8-11/h3-5,7-8,12,14H,2,6,9-10H2,1H3

InChI Key

RVUWBWPSEWRBLE-UHFFFAOYSA-N

Smiles

CCC(O)OCCCOC(=O)C1=CC=CC=C1

InChI

InChI=1S/C13H18O4/c1-2-12(14)16-9-6-10-17-13(15)11-7-4-3-5-8-11/h3-5,7-8,12,14H,2,6,9-10H2,1H3

Property Name	Value
Molecular Formula	C13H18O4
Molecular Weight	238.12
AlogP	1.98
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	55.76
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H18O4

Molecular Weight

238.12

AlogP

1.98

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

55.76

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	32686-95-6
NORMAN SUSDAT
FDA SRS	793M66E9Z3
PubChem	71340347

Resources

Reference

CAS NUMBER

32686-95-6

NORMAN SUSDAT

FDA SRS

793M66E9Z3

PubChem

71340347

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

DIPROPYLENE GLYCOL MONOBENZOATE

Structure

Physicochemical Descriptors

Cross References