EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UP79TVJ4CM
EPA CompTox	DTXSID20170456

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UP79TVJ4CM

EPA CompTox

DTXSID20170456


InChI Key	AFAZGSWKIZVRSR-UHFFFAOYSA-N
Smiles	CC(C)(C)c1ccc(cc1)C(=O)Oc1cc(OC(=O)c2ccc(cc2)C(C)(C)C)ccc1
InChI	InChI=1S/C28H30O4/c1-27(2,3)21-14-10-19(11-15-21)25(29)31-23-8-7-9-24(18-23)32-26(30)20-12-16-22(17-13-20)28(4,5)6/h7-18H,1-6H3

InChI Key

AFAZGSWKIZVRSR-UHFFFAOYSA-N

Smiles

CC(C)(C)c1ccc(cc1)C(=O)Oc1cc(OC(=O)c2ccc(cc2)C(C)(C)C)ccc1

InChI

InChI=1S/C28H30O4/c1-27(2,3)21-14-10-19(11-15-21)25(29)31-23-8-7-9-24(18-23)32-26(30)20-12-16-22(17-13-20)28(4,5)6/h7-18H,1-6H3

Property Name	Value
Molecular Formula	C28H30O4
Molecular Weight	430.21
AlogP	6.72
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	52.6
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C28H30O4

Molecular Weight

430.21

AlogP

6.72

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

52.6

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	17831-67-3
NORMAN SUSDAT
FDA SRS	UP79TVJ4CM
PubChem	87325
ChemSpider	78772.0

Resources

Reference

CAS NUMBER

17831-67-3

NORMAN SUSDAT

FDA SRS

UP79TVJ4CM

PubChem

87325

ChemSpider

78772.0

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

1,3-PHENYLENE BIS(4-(1,1-DIMETHYLETHYL)BENZOATE)

Structure

Physicochemical Descriptors

Cross References