Chemical Identifier Search

RSC Acquires ChemSpider

The Royal Society of Chemistry announced on May 11th that it has acquired ChemSpider, heralding a breakthrough investment for the organisation and for the Chemistry Community. This acquisition reflects RSC's commitment to providing access to rich resources of chemistry data and information. This complements RSC's existing leading role in online chemistry, including awardwinning semantic mark-up technology and the release of the InChI resolver, recently launched in partnership with ChemSpider. Read more...

Systematic Name, Synonym, Trade Name,
Registry Number, SMILES or InChI

Information

Options

Single/Multi-component Search Any Search Single-Component Structures Only Search Multi-Component Structures Only	Isotopically Labeled Search Any Search Isotopically Labeled Structures Only Disregard Isotopically Labeled Structures
Additional Filters Filter only those having spectra associated Filter only those having patents link	Search Hits Limit

40360 hits found in 0.46 seconds.
Search terms: all

Found by synonym

GridTileTableRecordChemReferEntrezPubChem

1

ID

Structure

Empirical Formula

Molecular Weight

Monoisotopic Mass, Da

LogP

ACD/LogD (pH 5.5)

ACD/LogD (pH 7.4)

InChI=1/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3

C₆H₈O₃

128.1259

128.047344

ACD/LogP:	-0.27
XLogP:	0.00
ALOGPS:	0.45

-0.27

-0.27

InChI=1/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)

C₆H₁₀O₃

130.1418

130.062994

ACD/LogP:	0.17
XLogP:	0.70
ALOGPS:	1.00

-2.63

-3.54

InChI=1/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)

C₅H₈O₃

116.1152

116.047344

ACD/LogP:	-0.36
XLogP:	0.10
ALOGPS:	0.49

-3.23

-4.08

InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)

C₅H₆O₅

146.0981

146.021523

ACD/LogP:	-1.43
XLogP:	-1.10
ALOGPS:	-0.60

-5.33

-6.17

InChI=1/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H

C₆H₄Cl₂O

163.0014

161.96392

ACD/LogP:	2.88
XLogP:	2.90
ALOGPS:	3.13

2.88

2.64

InChI=1/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)

C₆H₈O₅

160.1247

160.037173

ACD/LogP:	-1.22
XLogP:	-0.70
ALOGPS:	-0.37

-5.02

-5.96

InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)

C₇H₆O₄

154.1201

154.026609

ACD/LogP:	1.16
ALOGPS:	1.32

-0.16

-1.73

InChI=1/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H

C₆H₄N₂

104.1094

104.037448

ACD/LogP:	0.50
XLogP:	0.50
ALOGPS:	0.36

0.5

0.5

InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)

C₄H₆O₃

102.0886

102.031694

ACD/LogP:	-0.52
XLogP:	0.00
ALOGPS:	-0.47

-2.47

-4.02

InChI=1/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2

C₇H₈O₂

124.1372

124.052429

ACD/LogP:	0.30
XLogP:	0.80
ALOGPS:	0.47

0.3

0.3

InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)

C₄H₉NO₂

103.1198

103.063329

ACD/LogP:	-0.64
XLogP:	-0.70
ALOGPS:	-2.99

-3.15

-3.14

InChI=1/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H

C₇H₆O₂

122.1213

122.036779

ACD/LogP:	1.39
XLogP:	1.30
ALOGPS:	1.27

1.39

1.22

InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

C₇H₆O₃

138.1207

138.031694

ACD/LogP:	1.42
XLogP:	1.20
ALOGPS:	1.58

0.33

-1.33

InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)

C₂H₅NO

59.0672

59.037114

ACD/LogP:	-1.23
XLogP:	-0.80
ALOGPS:	-1.10

-1.23

-1.23

InChI=1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)

C₅H₅N₅

135.1267

135.054495

ACD/LogP:	-0.03
XLogP:	-0.30

-0.06

-0.03

InChI=1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)

C₆H₁₀O₄

146.1412

146.057909

ACD/LogP:	0.08
XLogP:	0.00
ALOGPS:	0.13

-1.56

-4.54

InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)

C₇H₇NO₂

137.136

137.047678

ACD/LogP:	1.21
XLogP:	1.50
ALOGPS:	0.78

0.14

-1.52

InChI=1/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)

C₃H₇NO₂

89.0932

89.047678

ACD/LogP:	-0.86
XLogP:	-1.00
ALOGPS:	-3.26

-3.36

-3.36

InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H

C₇H₆O

106.1219

106.041865

ACD/LogP:	1.64
XLogP:	1.70
ALOGPS:	2.02

1.64

1.64

InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

C₇H₆O₂

122.1213

122.036779

ACD/LogP:	1.90
XLogP:	1.60
ALOGPS:	1.88

0.58

-0.98

1