EcoDrugPlus


Synonyms	Isobutyl Alcohol Isopropylcarbinol Methyl Propanol
Molecule Category	Free-form
UNII	56F9Z98TEM
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 ...

Synonyms

Isobutyl Alcohol

Isopropylcarbinol

Methyl Propanol

Molecule Category

Free-form

UNII

56F9Z98TEM

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	ZXEKIIBDNHEJCQ-UHFFFAOYSA-N
Smiles	CC(C)CO
InChI	InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3

InChI Key

ZXEKIIBDNHEJCQ-UHFFFAOYSA-N

Smiles

CC(C)CO

InChI

InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3

Property Name	Value
Molecular Formula	C4H10O
Molecular Weight	74.12
AlogP	0.83
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	5.0

Property Name

Value

Molecular Formula

C4H10O

Molecular Weight

74.12

AlogP

0.83

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

5.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Colletotrichum gloeosporioides	109647819.61	-	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Colletotrichum gloeosporioides

109647819.61

Resources	Reference
ChEMBL	CHEMBL269630
FDA SRS	56F9Z98TEM
PubChem	6560
SureChEMBL	SCHEMBL969
ZINC	ZINC01687155

Resources

Reference

ChEMBL

FDA SRS

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

ISOBUTANOL

Structure

Physicochemical Descriptors

Pharmacology

Cross References