EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U97Q0OU9KB
EPA CompTox	DTXSID0058803

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U97Q0OU9KB

EPA CompTox

DTXSID0058803


InChI Key	LZTRCELOJRDYMQ-UHFFFAOYSA-N
Smiles	OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChI	InChI=1S/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H

InChI Key

LZTRCELOJRDYMQ-UHFFFAOYSA-N

Smiles

OC(c1ccccc1)(c1ccccc1)c1ccccc1

InChI

InChI=1S/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H

Property Name	Value
Molecular Formula	C19H16O1
Molecular Weight	260.12
AlogP	3.97
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	20.23
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C19H16O1

Molecular Weight

260.12

AlogP

3.97

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

20.23

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	76-84-6
NORMAN SUSDAT
FDA SRS	U97Q0OU9KB
PubChem	6457
ChemSpider	6215.0

Resources

Reference

CAS NUMBER

76-84-6

NORMAN SUSDAT

FDA SRS

U97Q0OU9KB

PubChem

6457

ChemSpider

6215.0

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

BENZENEMETHANOL, .ALPHA.,.ALPHA.-DIPHENYL-

Structure

Physicochemical Descriptors

Cross References