EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20239936

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20239936


InChI Key	WDBRYIRIVBADDQ-UHFFFAOYSA-N
Smiles	O=C(OC=1C=CC=CC1C(C=2C=CC=CC2)(C)C)C3=CC=CC(=C3)C(=O)OC=4C=CC=CC4C(C=5C=CC=CC5)(C)C
InChI	InChI=1/C38H34O4/c1-37(2,29-18-7-5-8-19-29)31-22-11-13-24-33(31)41-35(39)27-16-15-17-28(26-27)36(40)42-34-25-14-12-23-32(34)38(3,4)30-20-9-6-10-21-30/h5-26H,1-4H3

InChI Key

WDBRYIRIVBADDQ-UHFFFAOYSA-N

Smiles

O=C(OC=1C=CC=CC1C(C=2C=CC=CC2)(C)C)C3=CC=CC(=C3)C(=O)OC=4C=CC=CC4C(C=5C=CC=CC5)(C)C

InChI

InChI=1/C38H34O4/c1-37(2,29-18-7-5-8-19-29)31-22-11-13-24-33(31)41-35(39)27-16-15-17-28(26-27)36(40)42-34-25-14-12-23-32(34)38(3,4)30-20-9-6-10-21-30/h5-26H,1-4H3

Property Name	Value
Molecular Formula	C38H34O4
Molecular Weight	554.25
AlogP	8.78
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	52.6
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C38H34O4

Molecular Weight

554.25

AlogP

8.78

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

52.6

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	93951-36-1
NORMAN SUSDAT
PubChem	3023047

Resources

Reference

CAS NUMBER

93951-36-1

NORMAN SUSDAT

PubChem

3023047

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BIS[(1-METHYL-1-PHENYLETHYL)PHENYL] ISOPHTHALATE

Structure

Physicochemical Descriptors

Cross References