EcoDrugPlus


Molecule Category	Free-form
UNII	DEM9NIT1J4
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	PHTQWCKDNZKARW-UHFFFAOYSA-N
Smiles	CC(C)CCO
InChI	InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

InChI Key

PHTQWCKDNZKARW-UHFFFAOYSA-N

Smiles

CC(C)CCO

InChI

InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C5H12O
Molecular Weight	88.15
AlogP	1.22
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	6.0

Property Name

Value

Molecular Formula

C5H12O

Molecular Weight

88.15

AlogP

1.22

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

6.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Colletotrichum gloeosporioides	41686938.35	-	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Colletotrichum gloeosporioides

41686938.35

Resources	Reference
CAS NUMBER	123-51-3
ChEMBL	CHEMBL372396
FDA SRS	DEM9NIT1J4
PDB	IP3
PubChem	31260
SureChEMBL	SCHEMBL12054
ZINC	ZINC00896830

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PDB

PubChem

SureChEMBL

ZINC

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

3-METHYLBUTANOL

Structure

Physicochemical Descriptors

Pharmacology

Cross References