EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O6Q8T78RF6
EPA CompTox	DTXSID6038320

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O6Q8T78RF6

EPA CompTox

DTXSID6038320


InChI Key	PULKTNQKGZNFNB-UHFFFAOYSA-N
Smiles	OC1=CC2=C(C=C1)C=CC1=C2C=CC2=C1C=CC=C2
InChI	InChI=1S/C18H12O/c19-14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14/h1-11,19H

InChI Key

PULKTNQKGZNFNB-UHFFFAOYSA-N

Smiles

OC1=CC2=C(C=C1)C=CC1=C2C=CC2=C1C=CC=C2

InChI

InChI=1S/C18H12O/c19-14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14/h1-11,19H

Property Name	Value
Molecular Formula	C18H12O
Molecular Weight	244.09
AlogP	4.85
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C18H12O

Molecular Weight

244.09

AlogP

4.85

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	63019-39-6
NORMAN SUSDAT
FDA SRS	O6Q8T78RF6

Resources

Reference

CAS NUMBER

63019-39-6

NORMAN SUSDAT

FDA SRS

O6Q8T78RF6

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

3-HYDROXYCHRYSENE

Structure

Physicochemical Descriptors

Cross References