EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9813FDC9QO
EPA CompTox	DTXSID6041218

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9813FDC9QO

EPA CompTox

DTXSID6041218


InChI Key	BSZXAFXFTLXUFV-UHFFFAOYSA-N
Smiles	CC(c1ccccc1)c1ccccc1
InChI	InChI=1S/C14H14/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12H,1H3

InChI Key

BSZXAFXFTLXUFV-UHFFFAOYSA-N

Smiles

CC(c1ccccc1)c1ccccc1

InChI

InChI=1S/C14H14/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12H,1H3

Property Name	Value
Molecular Formula	C14H14
Molecular Weight	182.11
AlogP	3.84
Number of Rotational Bond	2.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C14H14

Molecular Weight

182.11

AlogP

3.84

Number of Rotational Bond

2.0

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	612-00-0
NORMAN SUSDAT
FDA SRS	9813FDC9QO
PubChem	11918
ChemSpider	11424.0

Resources

Reference

CAS NUMBER

612-00-0

NORMAN SUSDAT

FDA SRS

9813FDC9QO

PubChem

11918

ChemSpider

11424.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,1-DIPHENYLETHANE

Structure

Physicochemical Descriptors

Cross References