EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6T97YE5U2S
EPA CompTox	DTXSID20199945

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6T97YE5U2S

EPA CompTox

DTXSID20199945


InChI Key	GUELVDUBXBMBMG-UHFFFAOYSA-N
Smiles	CCOC(=O)c1cc(ccc1C(=O)O)C(=O)c1cc(C(=O)OCC)c(cc1)C(=O)O
InChI	InChI=1S/C21H18O9/c1-3-29-20(27)15-9-11(5-7-13(15)18(23)24)17(22)12-6-8-14(19(25)26)16(10-12)21(28)30-4-2/h5-10H,3-4H2,1-2H3,(H,23,24)(H,25,26)

InChI Key

GUELVDUBXBMBMG-UHFFFAOYSA-N

Smiles

CCOC(=O)c1cc(ccc1C(=O)O)C(=O)c1cc(C(=O)OCC)c(cc1)C(=O)O

InChI

InChI=1S/C21H18O9/c1-3-29-20(27)15-9-11(5-7-13(15)18(23)24)17(22)12-6-8-14(19(25)26)16(10-12)21(28)30-4-2/h5-10H,3-4H2,1-2H3,(H,23,24)(H,25,26)

Property Name	Value
Molecular Formula	C21H18O9
Molecular Weight	414.1
AlogP	2.67
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	144.27
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C21H18O9

Molecular Weight

414.1

AlogP

2.67

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

144.27

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	51986-91-5
NORMAN SUSDAT
FDA SRS	6T97YE5U2S
PubChem	104044
ChemSpider	9968.0

Resources

Reference

CAS NUMBER

51986-91-5

NORMAN SUSDAT

FDA SRS

6T97YE5U2S

PubChem

104044

ChemSpider

9968.0

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

2,2'-DIETHYL DIHYDROGEN 4,4'-CARBONYLBISPHTHALATE

Structure

Physicochemical Descriptors

Cross References