EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z7354TW4BM
EPA CompTox	DTXSID7047308

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z7354TW4BM

EPA CompTox

DTXSID7047308


InChI Key	KMNLXCBYBKHKSK-BKMJKUGQSA-N
Smiles	C1CCC(C1)(C2=CC3=C(C=C2)C(C(CO3)CC4=CC=C(C=C4)C5=CC=CC=C5)O)C(=O)O
InChI	InChI=1S/C28H28O4/c29-26-22(16-19-8-10-21(11-9-19)20-6-2-1-3-7-20)18-32-25-17-23(12-13-24(25)26)28(27(30)31)14-4-5-15-28/h1-3,6-13,17,22,26,29H,4-5,14-16,18H2,(H,30,31)/t22-,26+/m0/s1

InChI Key

KMNLXCBYBKHKSK-BKMJKUGQSA-N

Smiles

C1CCC(C1)(C2=CC3=C(C=C2)C(C(CO3)CC4=CC=C(C=C4)C5=CC=CC=C5)O)C(=O)O

InChI

InChI=1S/C28H28O4/c29-26-22(16-19-8-10-21(11-9-19)20-6-2-1-3-7-20)18-32-25-17-23(12-13-24(25)26)28(27(30)31)14-4-5-15-28/h1-3,6-13,17,22,26,29H,4-5,14-16,18H2,(H,30,31)/t22-,26+/m0/s1

Property Name	Value
Molecular Formula	C28H28O4
Molecular Weight	428.2
AlogP	5.53
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	66.76
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C28H28O4

Molecular Weight

428.2

AlogP

5.53

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

66.76

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	158081-99-3
NORMAN SUSDAT
FDA SRS	Z7354TW4BM
PubChem	9867257
ChemSpider	8042948.0

Resources

Reference

CAS NUMBER

158081-99-3

NORMAN SUSDAT

FDA SRS

Z7354TW4BM

PubChem

9867257

ChemSpider

8042948.0

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, 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

CP-105696

Structure

Physicochemical Descriptors

Cross References