EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8XIJ0JJD9U
EPA CompTox	DTXSID30212497

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8XIJ0JJD9U

EPA CompTox

DTXSID30212497


InChI Key	CMQZETQFZHIYJG-UHFFFAOYSA-N
Smiles	OCCN(c1ccccc1)c1ccccc1
InChI	InChI=1S/C14H15NO/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,16H,11-12H2

InChI Key

CMQZETQFZHIYJG-UHFFFAOYSA-N

Smiles

OCCN(c1ccccc1)c1ccccc1

InChI

InChI=1S/C14H15NO/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,16H,11-12H2

Property Name	Value
Molecular Formula	C14H15N1O1
Molecular Weight	213.12
AlogP	2.82
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	23.47
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H15N1O1

Molecular Weight

213.12

AlogP

2.82

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

23.47

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	6315-51-1
NORMAN SUSDAT
FDA SRS	8XIJ0JJD9U
PubChem	80586
ChemSpider	72777.0

Resources

Reference

CAS NUMBER

6315-51-1

NORMAN SUSDAT

FDA SRS

8XIJ0JJD9U

PubChem

80586

ChemSpider

72777.0

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

DIPHENYLAMINOETHANOL

Structure

Physicochemical Descriptors

Cross References