EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0A7NF417XS
EPA CompTox	DTXSID70982667

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0A7NF417XS

EPA CompTox

DTXSID70982667


InChI Key	JHIDJKSBZPNVKZ-UHFFFAOYSA-N
Smiles	C=1C=CC(=CC1)C2C=3C=CC=CC3C(C)C2
InChI	InChI=1/C16H16/c1-12-11-16(13-7-3-2-4-8-13)15-10-6-5-9-14(12)15/h2-10,12,16H,11H2,1H3

InChI Key

JHIDJKSBZPNVKZ-UHFFFAOYSA-N

Smiles

C=1C=CC(=CC1)C2C=3C=CC=CC3C(C)C2

InChI

InChI=1/C16H16/c1-12-11-16(13-7-3-2-4-8-13)15-10-6-5-9-14(12)15/h2-10,12,16H,11H2,1H3

Property Name	Value
Molecular Formula	C16H16
Molecular Weight	208.13
AlogP	4.33
Number of Rotational Bond	1.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C16H16

Molecular Weight

208.13

AlogP

4.33

Number of Rotational Bond

1.0

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	6416-39-3
NORMAN SUSDAT
FDA SRS	0A7NF417XS
PubChem	22924

Resources

Reference

CAS NUMBER

6416-39-3

NORMAN SUSDAT

FDA SRS

0A7NF417XS

PubChem

22924

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-METHYL-3-PHENYLINDAN

Structure

Physicochemical Descriptors

Cross References