EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form
EPA CompTox	DTXSID90355571

Keyword(s):

Surfactants

Molecule Category

Free-form

EPA CompTox

DTXSID90355571


InChI Key	LLPIDIFMBNAYOD-UHFFFAOYSA-M
Smiles	CN(C)Cc1ccc(o1)C([O-])=O
InChI	InChI=1S/C8H11NO3/c1-9(2)5-6-3-4-7(12-6)8(10)11/h3-4H,5H2,1-2H3,(H,10,11)/p-1

InChI Key

LLPIDIFMBNAYOD-UHFFFAOYSA-M

Smiles

CN(C)Cc1ccc(o1)C([O-])=O

InChI

InChI=1S/C8H11NO3/c1-9(2)5-6-3-4-7(12-6)8(10)11/h3-4H,5H2,1-2H3,(H,10,11)/p-1

Property Name	Value
Molecular Formula	C8H11N1O3
Molecular Weight	168.07
AlogP	-0.3
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	56.51
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H11N1O3

Molecular Weight

168.07

AlogP

-0.3

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

56.51

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	86649-59-4
NORMAN SUSDAT
PubChem	806438
ChemSpider	705706.0

Resources

Reference

CAS NUMBER

86649-59-4

NORMAN SUSDAT

PubChem

806438

ChemSpider

705706.0

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

5-[(DIMETHYLAMINO)METHYL]FURAN-2-CARBOXYLIC ACID (RANITIDINE TP 43(NEG))

Structure

Physicochemical Descriptors

Cross References