EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KBZ9E8KHG6
EPA CompTox	DTXSID20166854

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KBZ9E8KHG6

EPA CompTox

DTXSID20166854


InChI Key	MVJHUMZXIJPVHV-UHFFFAOYSA-N
Smiles	COC1=C2C=CC(=O)OC2=C(O)C2=C1C=CO2
InChI	InChI=1S/C12H8O5/c1-15-10-6-2-3-8(13)17-12(6)9(14)11-7(10)4-5-16-11/h2-5,14H,1H3

InChI Key

MVJHUMZXIJPVHV-UHFFFAOYSA-N

Smiles

COC1=C2C=CC(=O)OC2=C(O)C2=C1C=CO2

InChI

InChI=1S/C12H8O5/c1-15-10-6-2-3-8(13)17-12(6)9(14)11-7(10)4-5-16-11/h2-5,14H,1H3

Property Name	Value
Molecular Formula	C12H8O5
Molecular Weight	232.04
AlogP	2.25
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	72.81
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H8O5

Molecular Weight

232.04

AlogP

2.25

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

72.81

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	1603-47-0
NORMAN SUSDAT
FDA SRS	KBZ9E8KHG6

Resources

Reference

CAS NUMBER

1603-47-0

NORMAN SUSDAT

FDA SRS

KBZ9E8KHG6

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-HYDROXY-4-METHOXYPSORALEN

Structure

Physicochemical Descriptors

Cross References