EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B70I0RSX3J
EPA CompTox	DTXSID2022333

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B70I0RSX3J

EPA CompTox

DTXSID2022333


InChI Key	ZJMWRROPUADPEA-UHFFFAOYSA-N
Smiles	CCC(C)c1ccccc1
InChI	InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3

InChI Key

ZJMWRROPUADPEA-UHFFFAOYSA-N

Smiles

CCC(C)c1ccccc1

InChI

InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3

Property Name	Value
Molecular Formula	C10H14
Molecular Weight	134.11
AlogP	3.2
Number of Rotational Bond	2.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C10H14

Molecular Weight

134.11

AlogP

3.2

Number of Rotational Bond

2.0

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	135-98-8
NORMAN SUSDAT
FDA SRS	B70I0RSX3J
PubChem	8680
ChemSpider	8356.0

Resources

Reference

CAS NUMBER

135-98-8

NORMAN SUSDAT

FDA SRS

B70I0RSX3J

PubChem

8680

ChemSpider

8356.0

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

SEC-BUTYLBENZENE

Structure

Physicochemical Descriptors

Cross References