EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N2H6O5V707
EPA CompTox	DTXSID1038298

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N2H6O5V707

EPA CompTox

DTXSID1038298


InChI Key	BIJNHUAPTJVVNQ-UHFFFAOYSA-N
Smiles	Oc4ccc2ccc1cccc3c1c2c4cc3
InChI	InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H

InChI Key

BIJNHUAPTJVVNQ-UHFFFAOYSA-N

Smiles

Oc4ccc2ccc1cccc3c1c2c4cc3

InChI

InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H

Property Name	Value
Molecular Formula	C16H10O1
Molecular Weight	218.07
AlogP	4.29
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H10O1

Molecular Weight

218.07

AlogP

4.29

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	5315-79-7
NORMAN SUSDAT
FDA SRS	N2H6O5V707
PubChem	21387
ChemSpider	20100.0

Resources

Reference

CAS NUMBER

5315-79-7

NORMAN SUSDAT

FDA SRS

N2H6O5V707

PubChem

21387

ChemSpider

20100.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

1-HYDROXYPYRENE

Structure

Physicochemical Descriptors

Cross References