EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3737UVL532
EPA CompTox	DTXSID30879781

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3737UVL532

EPA CompTox

DTXSID30879781


InChI Key	FRAOOIFTSMORED-UHFFFAOYSA-N
Smiles	C=1C=CC(=CC1)C(C2=CC(=CC=C2C)C)C
InChI	InChI=1/C16H18/c1-12-9-10-13(2)16(11-12)14(3)15-7-5-4-6-8-15/h4-11,14H,1-3H3

InChI Key

FRAOOIFTSMORED-UHFFFAOYSA-N

Smiles

C=1C=CC(=CC1)C(C2=CC(=CC=C2C)C)C

InChI

InChI=1/C16H18/c1-12-9-10-13(2)16(11-12)14(3)15-7-5-4-6-8-15/h4-11,14H,1-3H3

Property Name	Value
Molecular Formula	C16H18
Molecular Weight	210.14
AlogP	4.46
Number of Rotational Bond	2.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C16H18

Molecular Weight

210.14

AlogP

4.46

Number of Rotational Bond

2.0

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	6165-51-1
NORMAN SUSDAT
FDA SRS	3737UVL532
PubChem	110796

Resources

Reference

CAS NUMBER

6165-51-1

NORMAN SUSDAT

FDA SRS

3737UVL532

PubChem

110796

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...

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Last update: Monday, 3 November 2025

2-(1-PHENYLETHYL)-P-XYLENE

Structure

Physicochemical Descriptors

Cross References