EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DG2YEO5VGB
EPA CompTox	DTXSID60189704

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DG2YEO5VGB

EPA CompTox

DTXSID60189704


InChI Key	FMVRRCDBALUUBI-UHFFFAOYSA-N
Smiles	C(c1ccccc1)c1c2ccccc2c(Cc2ccccc2)c2ccccc12
InChI	InChI=1S/C28H22/c1-3-11-21(12-4-1)19-27-23-15-7-9-17-25(23)28(20-22-13-5-2-6-14-22)26-18-10-8-16-24(26)27/h1-18H,19-20H2

InChI Key

FMVRRCDBALUUBI-UHFFFAOYSA-N

Smiles

C(c1ccccc1)c1c2ccccc2c(Cc2ccccc2)c2ccccc12

InChI

InChI=1S/C28H22/c1-3-11-21(12-4-1)19-27-23-15-7-9-17-25(23)28(20-22-13-5-2-6-14-22)26-18-10-8-16-24(26)27/h1-18H,19-20H2

Property Name	Value
Molecular Formula	C28H22
Molecular Weight	358.17
AlogP	7.17
Number of Rotational Bond	4.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C28H22

Molecular Weight

358.17

AlogP

7.17

Number of Rotational Bond

4.0

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	3613-42-1
NORMAN SUSDAT
FDA SRS	DG2YEO5VGB
PubChem	77160
ChemSpider	69597.0

Resources

Reference

CAS NUMBER

3613-42-1

NORMAN SUSDAT

FDA SRS

DG2YEO5VGB

PubChem

77160

ChemSpider

69597.0

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

9,10-DIBENZYLANTHRACENE

Structure

Physicochemical Descriptors

Cross References