EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID40987942

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID40987942


InChI Key	VINKHHXFCAPVEW-UHFFFAOYSA-N
Smiles	OC(=O)C1=CC=CC=C1C(O)=O.OCCOCCOCCOC(=O)C1=CC=CC=C1
InChI	InChI=1S/C13H18O5.C8H6O4/c14-6-7-16-8-9-17-10-11-18-13(15)12-4-2-1-3-5-12;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-5,14H,6-11H2;1-4H,(H,9,10)(H,11,12)

InChI Key

VINKHHXFCAPVEW-UHFFFAOYSA-N

Smiles

OC(=O)C1=CC=CC=C1C(O)=O.OCCOCCOCCOC(=O)C1=CC=CC=C1

InChI

InChI=1S/C13H18O5.C8H6O4/c14-6-7-16-8-9-17-10-11-18-13(15)12-4-2-1-3-5-12;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-5,14H,6-11H2;1-4H,(H,9,10)(H,11,12)

Property Name	Value
Molecular Formula	C21H24O9
Molecular Weight	420.14
AlogP	1.95
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	139.59
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C21H24O9

Molecular Weight

420.14

AlogP

1.95

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

11.0

Polar Surface Area

139.59

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	68389-55-9
NORMAN SUSDAT
PubChem	6455886

Resources

Reference

CAS NUMBER

68389-55-9

NORMAN SUSDAT

PubChem

6455886

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

O-PHTHALIC ACID-2,2-TRIETHYLENEGLYCOL BENZOATE, COPOLYMER

Structure

Physicochemical Descriptors

Cross References