EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	37E3LR972L
EPA CompTox	DTXSID80240684

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

37E3LR972L

EPA CompTox

DTXSID80240684


InChI Key	VHLCCRACDZFEFS-UHFFFAOYSA-N
Smiles	CC(C)c1cc2ccccc2cc1C(C)C
InChI	InChI=1S/C16H20/c1-11(2)15-9-13-7-5-6-8-14(13)10-16(15)12(3)4/h5-12H,1-4H3

InChI Key

VHLCCRACDZFEFS-UHFFFAOYSA-N

Smiles

CC(C)c1cc2ccccc2cc1C(C)C

InChI

InChI=1S/C16H20/c1-11(2)15-9-13-7-5-6-8-14(13)10-16(15)12(3)4/h5-12H,1-4H3

Property Name	Value
Molecular Formula	C16H20
Molecular Weight	212.16
AlogP	5.09
Number of Rotational Bond	2.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C16H20

Molecular Weight

212.16

AlogP

5.09

Number of Rotational Bond

2.0

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	94133-81-0
NORMAN SUSDAT
FDA SRS	37E3LR972L
PubChem	3023653
ChemSpider	14602369.0

Resources

Reference

CAS NUMBER

94133-81-0

NORMAN SUSDAT

FDA SRS

37E3LR972L

PubChem

3023653

ChemSpider

14602369.0

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...

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Last update: Monday, 3 November 2025

2,3-DIISOPROPYLNAPHTHALENE

Structure

Physicochemical Descriptors

Cross References