EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00996510

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00996510


InChI Key	TWAOKHHZKFMFMD-UHFFFAOYSA-N
Smiles	O=C(OCC(CC)CCCC)C=1C=CC=CC1C(=O)C=2C=CC(=CC2)C=3C=CC=CC3
InChI	InChI=1/C28H30O3/c1-3-5-11-21(4-2)20-31-28(30)26-15-10-9-14-25(26)27(29)24-18-16-23(17-19-24)22-12-7-6-8-13-22/h6-10,12-19,21H,3-5,11,20H2,1-2H3

InChI Key

TWAOKHHZKFMFMD-UHFFFAOYSA-N

Smiles

O=C(OCC(CC)CCCC)C=1C=CC=CC1C(=O)C=2C=CC(=CC2)C=3C=CC=CC3

InChI

InChI=1/C28H30O3/c1-3-5-11-21(4-2)20-31-28(30)26-15-10-9-14-25(26)27(29)24-18-16-23(17-19-24)22-12-7-6-8-13-22/h6-10,12-19,21H,3-5,11,20H2,1-2H3

Property Name	Value
Molecular Formula	C28H30O3
Molecular Weight	414.22
AlogP	6.96
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	43.37
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C28H30O3

Molecular Weight

414.22

AlogP

6.96

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

43.37

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	75005-95-7
NORMAN SUSDAT
PubChem	135606

Resources

Reference

CAS NUMBER

75005-95-7

NORMAN SUSDAT

PubChem

135606

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-ETHYLHEXYL 2-([1,1'-BIPHENYL]-4-YLCARBONYL)BENZOATE

Structure

Physicochemical Descriptors

Cross References